GENERAL INFO

Title: 000097434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63072
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: -803.454623979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0401 1.1695 -4.0148 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9893 -97.0329 -108.3337 3.8990 2.8080 3.8774

JOB |

Energies

Energy Value Units
SCF Done: -803.454637773 Eh
Zero-point correction 0.227574 Eh
Thermal correction to Energy 0.243604 Eh
Thermal correction to Enthalpy 0.244548 Eh
Thermal correction to Gibbs Free Energy 0.181934 Eh
Sum of electronic and zero-point Energies -803.227064 Eh
Sum of electronic and thermal Energies -803.211034 Eh
Sum of electronic and thermal Enthalpies -803.210090 Eh
Sum of electronic and thermal Free Energies -803.272704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 1.4978 3.8440 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7055 -97.6690 -108.4763 -4.3007 -1.2183 -4.0033

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