GENERAL INFO

Title: D_Ole13cat_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252000
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: -1248.71900129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8076 0.2894 -1.4728 6.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3471 -173.8423 -183.1002 -7.0801 6.3058 -2.9721

JOB |

Energies

Energy Value Units
SCF Done: -1248.71900129 Eh
Zero-point correction 0.764822 Eh
Thermal correction to Energy 0.796007 Eh
Thermal correction to Enthalpy 0.796951 Eh
Thermal correction to Gibbs Free Energy 0.708352 Eh
Sum of electronic and zero-point Energies -1247.954179 Eh
Sum of electronic and thermal Energies -1247.922995 Eh
Sum of electronic and thermal Enthalpies -1247.922050 Eh
Sum of electronic and thermal Free Energies -1248.010649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8076 0.2894 -1.4728 6.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3471 -173.8423 -183.1002 -7.0801 6.3058 -2.9721

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