GENERAL INFO

Title: 000005056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -765.365768734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 -3.0511 0.3396 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9234 -82.4972 -106.7542 -11.9690 1.4174 -2.8373

JOB |

Energies

Energy Value Units
SCF Done: -765.365779205 Eh
Zero-point correction 0.221460 Eh
Thermal correction to Energy 0.236647 Eh
Thermal correction to Enthalpy 0.237591 Eh
Thermal correction to Gibbs Free Energy 0.178026 Eh
Sum of electronic and zero-point Energies -765.144319 Eh
Sum of electronic and thermal Energies -765.129132 Eh
Sum of electronic and thermal Enthalpies -765.128188 Eh
Sum of electronic and thermal Free Energies -765.187753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 -3.0669 0.0074 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7346 -82.3859 -107.0817 12.1903 -0.0537 -0.0273

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