GENERAL INFO

Title: 000144289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77326
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: -690.167557077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.8174 -0.0004 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0936 -106.1832 -87.4679 -0.0002 -0.0047 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -690.167557080 Eh
Zero-point correction 0.222236 Eh
Thermal correction to Energy 0.233022 Eh
Thermal correction to Enthalpy 0.233967 Eh
Thermal correction to Gibbs Free Energy 0.185793 Eh
Sum of electronic and zero-point Energies -689.945321 Eh
Sum of electronic and thermal Energies -689.934535 Eh
Sum of electronic and thermal Enthalpies -689.933591 Eh
Sum of electronic and thermal Free Energies -689.981764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -5.8174 -0.0004 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0937 -106.3833 -87.4679 0.0202 -0.0047 -0.0014

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