GENERAL INFO

Title: 000095329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 1
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: -692.382874713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6751 -2.6628 1.1075 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8802 -99.6615 -99.6822 -3.5940 6.6306 -3.8087

JOB |

Energies

Energy Value Units
SCF Done: -692.382886954 Eh
Zero-point correction 0.248065 Eh
Thermal correction to Energy 0.262901 Eh
Thermal correction to Enthalpy 0.263846 Eh
Thermal correction to Gibbs Free Energy 0.203950 Eh
Sum of electronic and zero-point Energies -692.134822 Eh
Sum of electronic and thermal Energies -692.119986 Eh
Sum of electronic and thermal Enthalpies -692.119041 Eh
Sum of electronic and thermal Free Energies -692.178937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5872 -2.9147 0.3313 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1583 -96.5266 -103.3532 5.8874 2.7885 1.5479

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