GENERAL INFO

Title: 000219245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129042
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: -690.241644366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 -2.3289 0.8496 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1312 -94.9741 -93.1842 6.9980 -13.5162 0.4310

JOB |

Energies

Energy Value Units
SCF Done: -690.241635181 Eh
Zero-point correction 0.218454 Eh
Thermal correction to Energy 0.232391 Eh
Thermal correction to Enthalpy 0.233335 Eh
Thermal correction to Gibbs Free Energy 0.177091 Eh
Sum of electronic and zero-point Energies -690.023181 Eh
Sum of electronic and thermal Energies -690.009244 Eh
Sum of electronic and thermal Enthalpies -690.008300 Eh
Sum of electronic and thermal Free Energies -690.064544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 -2.4313 0.7997 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8026 -95.9209 -93.8604 -12.9034 -5.2642 0.4065

Report data Creative Commons License
This HTML file Creative Commons License