GENERAL INFO

Title: 000282984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.554885503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7131 0.6420 2.3217 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6048 -76.0463 -99.1700 4.8270 -1.3497 0.8942

JOB |

Energies

Energy Value Units
SCF Done: -654.554892582 Eh
Zero-point correction 0.258778 Eh
Thermal correction to Energy 0.272691 Eh
Thermal correction to Enthalpy 0.273636 Eh
Thermal correction to Gibbs Free Energy 0.217795 Eh
Sum of electronic and zero-point Energies -654.296115 Eh
Sum of electronic and thermal Energies -654.282201 Eh
Sum of electronic and thermal Enthalpies -654.281257 Eh
Sum of electronic and thermal Free Energies -654.337097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7432 0.4109 -2.3639 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6698 -76.5203 -98.9795 -4.9756 -0.3919 -3.0400

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