GENERAL INFO

Title: 000244858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.621265518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5707 -2.7499 -1.3284 3.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7764 -77.8489 -100.8686 10.5055 7.8223 -1.5854

JOB |

Energies

Energy Value Units
SCF Done: -692.621266344 Eh
Zero-point correction 0.264079 Eh
Thermal correction to Energy 0.278975 Eh
Thermal correction to Enthalpy 0.279919 Eh
Thermal correction to Gibbs Free Energy 0.222136 Eh
Sum of electronic and zero-point Energies -692.357187 Eh
Sum of electronic and thermal Energies -692.342291 Eh
Sum of electronic and thermal Enthalpies -692.341347 Eh
Sum of electronic and thermal Free Energies -692.399130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5130 2.8211 -1.2431 3.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5040 -77.5947 -101.5493 10.0980 -6.9397 3.5325

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