GENERAL INFO

Title: 000072732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3
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: -804.644936895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4605 -0.7586 0.4114 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7272 -120.3273 -104.6304 7.3179 -0.4466 0.9981

JOB |

Energies

Energy Value Units
SCF Done: -804.644928012 Eh
Zero-point correction 0.251674 Eh
Thermal correction to Energy 0.267123 Eh
Thermal correction to Enthalpy 0.268067 Eh
Thermal correction to Gibbs Free Energy 0.209524 Eh
Sum of electronic and zero-point Energies -804.393254 Eh
Sum of electronic and thermal Energies -804.377805 Eh
Sum of electronic and thermal Enthalpies -804.376861 Eh
Sum of electronic and thermal Free Energies -804.435404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4600 0.7684 0.3948 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2592 -120.3107 -104.6160 7.3248 0.1416 -0.8328

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