GENERAL INFO

Title: 000277513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -851.793406631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0152 -1.1220 1.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5370 -116.7180 -123.4604 0.9850 -0.0124 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -851.793402640 Eh
Zero-point correction 0.400864 Eh
Thermal correction to Energy 0.422448 Eh
Thermal correction to Enthalpy 0.423393 Eh
Thermal correction to Gibbs Free Energy 0.348706 Eh
Sum of electronic and zero-point Energies -851.392538 Eh
Sum of electronic and thermal Energies -851.370954 Eh
Sum of electronic and thermal Enthalpies -851.370010 Eh
Sum of electronic and thermal Free Energies -851.444696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0031 -1.1221 1.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4323 -116.8233 -123.5076 1.1203 -0.0030 -0.0019

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