GENERAL INFO

Title: 000117006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 4
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: -997.531999290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 0.0206 -1.5654 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2890 -122.9166 -127.3699 8.2685 7.2629 -12.7468

JOB |

Energies

Energy Value Units
SCF Done: -997.531984790 Eh
Zero-point correction 0.337593 Eh
Thermal correction to Energy 0.359545 Eh
Thermal correction to Enthalpy 0.360489 Eh
Thermal correction to Gibbs Free Energy 0.282477 Eh
Sum of electronic and zero-point Energies -997.194391 Eh
Sum of electronic and thermal Energies -997.172440 Eh
Sum of electronic and thermal Enthalpies -997.171495 Eh
Sum of electronic and thermal Free Energies -997.249508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 -0.1455 1.5608 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7101 -131.1074 -123.7394 3.2565 3.3034 -13.5081

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