GENERAL INFO

Title: 000244431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149245
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: -692.400362285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2849 -1.5549 -2.2663 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6368 -101.2985 -99.8842 0.7129 0.1614 -6.9203

JOB |

Energies

Energy Value Units
SCF Done: -692.400464304 Eh
Zero-point correction 0.250466 Eh
Thermal correction to Energy 0.263958 Eh
Thermal correction to Enthalpy 0.264903 Eh
Thermal correction to Gibbs Free Energy 0.209196 Eh
Sum of electronic and zero-point Energies -692.149999 Eh
Sum of electronic and thermal Energies -692.136506 Eh
Sum of electronic and thermal Enthalpies -692.135562 Eh
Sum of electronic and thermal Free Energies -692.191269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -2.0734 1.7609 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1145 -104.9362 -95.4721 -1.9417 -0.1201 4.8915

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