GENERAL INFO

Title: 000069147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.206101700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 -3.1998 -2.7174 4.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0180 -97.4564 -98.4896 0.8159 -2.2147 0.2288

JOB |

Energies

Energy Value Units
SCF Done: -764.206096940 Eh
Zero-point correction 0.201286 Eh
Thermal correction to Energy 0.215197 Eh
Thermal correction to Enthalpy 0.216141 Eh
Thermal correction to Gibbs Free Energy 0.159105 Eh
Sum of electronic and zero-point Energies -764.004811 Eh
Sum of electronic and thermal Energies -763.990900 Eh
Sum of electronic and thermal Enthalpies -763.989956 Eh
Sum of electronic and thermal Free Energies -764.046992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 -4.1444 -0.2638 4.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6551 -97.4565 -98.3899 -0.5144 -1.9612 -0.1528

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