GENERAL INFO

Title: IJts_PrePreamrynCattoPreTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C30H51O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1248.66521784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1051 3.2978 -0.3040 15.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6885 -168.6950 -186.8235 3.8464 -0.8945 -2.6087

JOB |

Energies

Energy Value Units
SCF Done: -1248.69531998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8847 4.1252 -0.6013 16.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0732 -168.4999 -186.8375 7.0052 -2.2315 -2.7729

JOB |

Energies

Energy Value Units
SCF Done: -1248.69531998 Eh
Zero-point correction 0.763277 Eh
Thermal correction to Energy 0.794132 Eh
Thermal correction to Enthalpy 0.795076 Eh
Thermal correction to Gibbs Free Energy 0.707372 Eh
Sum of electronic and zero-point Energies -1247.932043 Eh
Sum of electronic and thermal Energies -1247.901188 Eh
Sum of electronic and thermal Enthalpies -1247.900244 Eh
Sum of electronic and thermal Free Energies -1247.987948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8847 4.1252 -0.6013 16.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0732 -168.4999 -186.8375 7.0052 -2.2315 -2.7729

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