GENERAL INFO

Title: 000186329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110504
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: -692.380332614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 -1.1264 1.7871 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7002 -90.7758 -97.5046 1.5098 -9.5881 1.9998

JOB |

Energies

Energy Value Units
SCF Done: -692.380316221 Eh
Zero-point correction 0.251219 Eh
Thermal correction to Energy 0.263957 Eh
Thermal correction to Enthalpy 0.264901 Eh
Thermal correction to Gibbs Free Energy 0.212333 Eh
Sum of electronic and zero-point Energies -692.129097 Eh
Sum of electronic and thermal Energies -692.116360 Eh
Sum of electronic and thermal Enthalpies -692.115415 Eh
Sum of electronic and thermal Free Energies -692.167983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 -1.2379 -1.7284 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3620 -90.6065 -98.1781 -1.2303 -9.4111 -1.3337

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