GENERAL INFO

Title: 000070032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -690.485797634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8260 -4.4671 0.0441 5.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6034 -94.1493 -89.4578 7.6174 0.6994 -0.4167

JOB |

Energies

Energy Value Units
SCF Done: -690.485797732 Eh
Zero-point correction 0.231443 Eh
Thermal correction to Energy 0.246230 Eh
Thermal correction to Enthalpy 0.247174 Eh
Thermal correction to Gibbs Free Energy 0.184748 Eh
Sum of electronic and zero-point Energies -690.254354 Eh
Sum of electronic and thermal Energies -690.239568 Eh
Sum of electronic and thermal Enthalpies -690.238624 Eh
Sum of electronic and thermal Free Energies -690.301050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8357 -4.4611 0.0327 5.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9134 -94.4072 -89.4560 7.1868 0.8107 -0.3899

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