GENERAL INFO

Title: 000081033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50295
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: -804.632750527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0053 -0.1161 0.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7790 -103.1074 -103.4381 -1.0807 9.7460 -5.4708

JOB |

Energies

Energy Value Units
SCF Done: -804.632740873 Eh
Zero-point correction 0.251068 Eh
Thermal correction to Energy 0.266302 Eh
Thermal correction to Enthalpy 0.267246 Eh
Thermal correction to Gibbs Free Energy 0.205106 Eh
Sum of electronic and zero-point Energies -804.381673 Eh
Sum of electronic and thermal Energies -804.366439 Eh
Sum of electronic and thermal Enthalpies -804.365495 Eh
Sum of electronic and thermal Free Energies -804.427635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 0.0920 -0.0276 0.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1940 -100.1889 -105.7475 -9.8942 1.6352 4.7221

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