GENERAL INFO

Title: 000194753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.450235819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5075 1.5681 -0.1009 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5424 -106.0495 -108.2876 -0.7300 0.6595 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -803.450243141 Eh
Zero-point correction 0.227553 Eh
Thermal correction to Energy 0.243586 Eh
Thermal correction to Enthalpy 0.244530 Eh
Thermal correction to Gibbs Free Energy 0.181957 Eh
Sum of electronic and zero-point Energies -803.222690 Eh
Sum of electronic and thermal Energies -803.206657 Eh
Sum of electronic and thermal Enthalpies -803.205713 Eh
Sum of electronic and thermal Free Energies -803.268286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5189 -1.5454 0.0047 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9030 -106.1052 -108.2782 0.9121 0.0582 0.1801

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