GENERAL INFO

Title: 000253825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.399529935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 -1.6814 0.2778 1.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7139 -77.4262 -87.6209 -8.1129 1.6846 -1.4886

JOB |

Energies

Energy Value Units
SCF Done: -579.399531283 Eh
Zero-point correction 0.254679 Eh
Thermal correction to Energy 0.267620 Eh
Thermal correction to Enthalpy 0.268565 Eh
Thermal correction to Gibbs Free Energy 0.214912 Eh
Sum of electronic and zero-point Energies -579.144853 Eh
Sum of electronic and thermal Energies -579.131911 Eh
Sum of electronic and thermal Enthalpies -579.130967 Eh
Sum of electronic and thermal Free Energies -579.184620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.6806 -0.2840 1.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4692 -77.8184 -87.6406 8.0660 1.6233 1.4118

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