GENERAL INFO

Title: 000296748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.195895554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 -1.2408 -0.6177 1.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5976 -77.5016 -84.7315 -7.9039 -0.9627 4.4822

JOB |

Energies

Energy Value Units
SCF Done: -578.195843765 Eh
Zero-point correction 0.233513 Eh
Thermal correction to Energy 0.244805 Eh
Thermal correction to Enthalpy 0.245749 Eh
Thermal correction to Gibbs Free Energy 0.195833 Eh
Sum of electronic and zero-point Energies -577.962331 Eh
Sum of electronic and thermal Energies -577.951039 Eh
Sum of electronic and thermal Enthalpies -577.950095 Eh
Sum of electronic and thermal Free Energies -578.000011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 1.3069 -0.4641 1.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4657 -76.5810 -85.6936 -7.8025 -0.0250 -3.5111

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