GENERAL INFO

Title: 000187122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.159070228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 1.5084 -1.4136 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0768 -125.7471 -126.0864 -6.8312 2.9698 1.8709

JOB |

Energies

Energy Value Units
SCF Done: -995.159065934 Eh
Zero-point correction 0.298383 Eh
Thermal correction to Energy 0.316312 Eh
Thermal correction to Enthalpy 0.317256 Eh
Thermal correction to Gibbs Free Energy 0.253482 Eh
Sum of electronic and zero-point Energies -994.860683 Eh
Sum of electronic and thermal Energies -994.842754 Eh
Sum of electronic and thermal Enthalpies -994.841810 Eh
Sum of electronic and thermal Free Energies -994.905584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3235 -1.5246 -1.4092 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3459 -125.9424 -126.1257 -6.4662 -2.6499 -1.9452

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