GENERAL INFO

Title: 000187023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111991
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: -692.413405770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 2.0539 2.3223 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3440 -90.8060 -102.3694 -7.5615 -13.8735 -3.4885

JOB |

Energies

Energy Value Units
SCF Done: -692.413408370 Eh
Zero-point correction 0.252113 Eh
Thermal correction to Energy 0.264655 Eh
Thermal correction to Enthalpy 0.265600 Eh
Thermal correction to Gibbs Free Energy 0.212847 Eh
Sum of electronic and zero-point Energies -692.161296 Eh
Sum of electronic and thermal Energies -692.148753 Eh
Sum of electronic and thermal Enthalpies -692.147809 Eh
Sum of electronic and thermal Free Energies -692.200562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3940 -2.0534 2.2904 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1967 -90.3572 -102.7775 -7.1144 13.5756 3.3673

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