GENERAL INFO

Title: 000294602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186109
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: -579.403291655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 2.3646 -0.2808 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3199 -83.3346 -85.6303 -7.8684 0.9061 3.4638

JOB |

Energies

Energy Value Units
SCF Done: -579.403292301 Eh
Zero-point correction 0.254986 Eh
Thermal correction to Energy 0.267720 Eh
Thermal correction to Enthalpy 0.268664 Eh
Thermal correction to Gibbs Free Energy 0.215376 Eh
Sum of electronic and zero-point Energies -579.148307 Eh
Sum of electronic and thermal Energies -579.135572 Eh
Sum of electronic and thermal Enthalpies -579.134628 Eh
Sum of electronic and thermal Free Energies -579.187916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1307 2.3475 -0.3778 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6947 -83.8285 -85.8420 -7.2560 1.0678 3.2053

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