GENERAL INFO

Title: 000271969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.434640702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -1.9155 0.9184 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7871 -76.9649 -87.3972 -2.5702 2.2004 -4.9981

JOB |

Energies

Energy Value Units
SCF Done: -690.434648453 Eh
Zero-point correction 0.230303 Eh
Thermal correction to Energy 0.245996 Eh
Thermal correction to Enthalpy 0.246940 Eh
Thermal correction to Gibbs Free Energy 0.186346 Eh
Sum of electronic and zero-point Energies -690.204345 Eh
Sum of electronic and thermal Energies -690.188653 Eh
Sum of electronic and thermal Enthalpies -690.187709 Eh
Sum of electronic and thermal Free Energies -690.248303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5297 -1.9146 0.7525 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9043 -78.0384 -88.3337 -3.8004 2.5207 -3.3818

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