GENERAL INFO

Title: 000222171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.210804859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 4.1696 0.6778 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7390 -91.1544 -98.8384 -2.6193 -0.5055 1.0691

JOB |

Energies

Energy Value Units
SCF Done: -690.210780070 Eh
Zero-point correction 0.218830 Eh
Thermal correction to Energy 0.232345 Eh
Thermal correction to Enthalpy 0.233290 Eh
Thermal correction to Gibbs Free Energy 0.176315 Eh
Sum of electronic and zero-point Energies -689.991950 Eh
Sum of electronic and thermal Energies -689.978435 Eh
Sum of electronic and thermal Enthalpies -689.977490 Eh
Sum of electronic and thermal Free Energies -690.034465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0077 4.2223 -0.0160 4.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7090 -90.9595 -98.9802 -2.6854 0.0071 0.0742

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