GENERAL INFO

Title: 000274378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.372412655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6132 -0.4510 -1.9190 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2009 -90.6665 -106.8745 -4.4727 -8.1422 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -692.372408436 Eh
Zero-point correction 0.250111 Eh
Thermal correction to Energy 0.263703 Eh
Thermal correction to Enthalpy 0.264647 Eh
Thermal correction to Gibbs Free Energy 0.209842 Eh
Sum of electronic and zero-point Energies -692.122298 Eh
Sum of electronic and thermal Energies -692.108705 Eh
Sum of electronic and thermal Enthalpies -692.107761 Eh
Sum of electronic and thermal Free Energies -692.162567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5748 0.3321 -1.9547 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4169 -89.4605 -108.5378 -3.7844 7.4518 9.7001

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