GENERAL INFO

Title: 000041183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 1
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: -579.402150395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4829 -0.0599 2.5179 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3950 -79.2355 -87.6799 1.1829 6.4595 -1.0340

JOB |

Energies

Energy Value Units
SCF Done: -579.402149340 Eh
Zero-point correction 0.249470 Eh
Thermal correction to Energy 0.264556 Eh
Thermal correction to Enthalpy 0.265500 Eh
Thermal correction to Gibbs Free Energy 0.206267 Eh
Sum of electronic and zero-point Energies -579.152679 Eh
Sum of electronic and thermal Energies -579.137593 Eh
Sum of electronic and thermal Enthalpies -579.136649 Eh
Sum of electronic and thermal Free Energies -579.195882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5187 0.0063 -2.4973 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2383 -79.3815 -87.8375 -1.3093 6.0532 1.3641

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