GENERAL INFO

Title: 000005491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2700
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: -997.459111307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0638 2.2894 -1.3752 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5324 -120.9905 -132.4030 -7.3697 4.6937 -2.5985

JOB |

Energies

Energy Value Units
SCF Done: -997.459109631 Eh
Zero-point correction 0.335898 Eh
Thermal correction to Energy 0.358421 Eh
Thermal correction to Enthalpy 0.359365 Eh
Thermal correction to Gibbs Free Energy 0.282538 Eh
Sum of electronic and zero-point Energies -997.123211 Eh
Sum of electronic and thermal Energies -997.100689 Eh
Sum of electronic and thermal Enthalpies -997.099744 Eh
Sum of electronic and thermal Free Energies -997.176572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 2.2696 1.4098 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5544 -121.4045 -132.4588 7.3628 4.4668 2.5945

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