GENERAL INFO

Title: 000136429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 2
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: -690.257486500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3701 1.1024 -0.0093 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3699 -90.9385 -86.9638 -4.1344 -3.7332 0.6680

JOB |

Energies

Energy Value Units
SCF Done: -690.257449181 Eh
Zero-point correction 0.219857 Eh
Thermal correction to Energy 0.233283 Eh
Thermal correction to Enthalpy 0.234227 Eh
Thermal correction to Gibbs Free Energy 0.177299 Eh
Sum of electronic and zero-point Energies -690.037592 Eh
Sum of electronic and thermal Energies -690.024167 Eh
Sum of electronic and thermal Enthalpies -690.023222 Eh
Sum of electronic and thermal Free Energies -690.080151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4485 -0.3795 -0.8325 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5614 -86.8213 -90.4730 -4.8233 -1.6950 -0.7019

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