GENERAL INFO

Title: 000177153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105159
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: -764.201167536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2403 1.0413 -1.7243 2.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6370 -86.5830 -108.1760 1.9683 7.1186 -3.0125

JOB |

Energies

Energy Value Units
SCF Done: -764.201160326 Eh
Zero-point correction 0.200632 Eh
Thermal correction to Energy 0.213596 Eh
Thermal correction to Enthalpy 0.214540 Eh
Thermal correction to Gibbs Free Energy 0.159864 Eh
Sum of electronic and zero-point Energies -764.000528 Eh
Sum of electronic and thermal Energies -763.987564 Eh
Sum of electronic and thermal Enthalpies -763.986620 Eh
Sum of electronic and thermal Free Energies -764.041296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 -1.0613 -1.7107 2.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9443 -86.4489 -108.0269 2.2935 -7.3201 2.4642

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