GENERAL INFO

Title: 000269001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.494614559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 -0.8329 0.0177 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4486 -84.6112 -91.8003 -0.5186 0.0203 -0.1002

JOB |

Energies

Energy Value Units
SCF Done: -617.494633772 Eh
Zero-point correction 0.260770 Eh
Thermal correction to Energy 0.273497 Eh
Thermal correction to Enthalpy 0.274441 Eh
Thermal correction to Gibbs Free Energy 0.222309 Eh
Sum of electronic and zero-point Energies -617.233864 Eh
Sum of electronic and thermal Energies -617.221137 Eh
Sum of electronic and thermal Enthalpies -617.220193 Eh
Sum of electronic and thermal Free Energies -617.272324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 0.7777 -0.0158 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5979 -84.6444 -91.8010 0.2379 -0.0507 -0.0546

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