GENERAL INFO

Title: 000066677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -728.285068421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1587 -0.8842 0.9241 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0214 -92.9857 -97.0400 1.8209 -4.4551 -7.2153

JOB |

Energies

Energy Value Units
SCF Done: -728.285066414 Eh
Zero-point correction 0.224869 Eh
Thermal correction to Energy 0.239026 Eh
Thermal correction to Enthalpy 0.239971 Eh
Thermal correction to Gibbs Free Energy 0.181914 Eh
Sum of electronic and zero-point Energies -728.060198 Eh
Sum of electronic and thermal Energies -728.046040 Eh
Sum of electronic and thermal Enthalpies -728.045096 Eh
Sum of electronic and thermal Free Energies -728.103153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1018 -1.2522 0.2882 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6873 -87.5558 -102.3782 3.8052 -2.8345 -1.0471

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