GENERAL INFO

Title: 000081395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50013
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: -579.397041881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3583 -2.6012 0.9025 3.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8594 -81.1590 -86.5049 -9.2232 2.8192 -1.0333

JOB |

Energies

Energy Value Units
SCF Done: -579.397019410 Eh
Zero-point correction 0.252247 Eh
Thermal correction to Energy 0.266314 Eh
Thermal correction to Enthalpy 0.267258 Eh
Thermal correction to Gibbs Free Energy 0.209726 Eh
Sum of electronic and zero-point Energies -579.144772 Eh
Sum of electronic and thermal Energies -579.130705 Eh
Sum of electronic and thermal Enthalpies -579.129761 Eh
Sum of electronic and thermal Free Energies -579.187294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3399 -2.7688 0.0163 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0651 -81.6026 -86.6096 -10.0151 0.0775 -0.0639

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