GENERAL INFO

Title: 000029594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22310
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: -690.234616593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 3.7074 3.0652 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0315 -95.9156 -87.7732 -5.0024 -1.1642 0.5295

JOB |

Energies

Energy Value Units
SCF Done: -690.234614482 Eh
Zero-point correction 0.217614 Eh
Thermal correction to Energy 0.231874 Eh
Thermal correction to Enthalpy 0.232818 Eh
Thermal correction to Gibbs Free Energy 0.174538 Eh
Sum of electronic and zero-point Energies -690.017001 Eh
Sum of electronic and thermal Energies -690.002741 Eh
Sum of electronic and thermal Enthalpies -690.001797 Eh
Sum of electronic and thermal Free Energies -690.060077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -4.8051 -0.3487 4.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3109 -91.0354 -92.5059 -5.4855 -1.8402 -4.7350

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