GENERAL INFO

Title: 000137824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70698
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: -690.234799858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3743 -2.9924 3.3624 5.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6325 -95.4879 -88.8838 -1.7301 -1.0281 0.8328

JOB |

Energies

Energy Value Units
SCF Done: -690.234786594 Eh
Zero-point correction 0.217730 Eh
Thermal correction to Energy 0.231928 Eh
Thermal correction to Enthalpy 0.232873 Eh
Thermal correction to Gibbs Free Energy 0.175455 Eh
Sum of electronic and zero-point Energies -690.017057 Eh
Sum of electronic and thermal Energies -690.002858 Eh
Sum of electronic and thermal Enthalpies -690.001914 Eh
Sum of electronic and thermal Free Energies -690.059331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2521 -4.5445 -0.4128 5.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7353 -91.8354 -92.8049 -0.3448 -0.7835 -3.8679

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