GENERAL INFO

Title: 000006835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -577.015298080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 -0.4756 -1.4736 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6984 -77.7038 -81.9318 1.5023 -1.1350 -3.0028

JOB |

Energies

Energy Value Units
SCF Done: -577.015293853 Eh
Zero-point correction 0.209077 Eh
Thermal correction to Energy 0.221107 Eh
Thermal correction to Enthalpy 0.222051 Eh
Thermal correction to Gibbs Free Energy 0.170285 Eh
Sum of electronic and zero-point Energies -576.806217 Eh
Sum of electronic and thermal Energies -576.794187 Eh
Sum of electronic and thermal Enthalpies -576.793243 Eh
Sum of electronic and thermal Free Energies -576.845009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -0.2624 1.5189 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7554 -76.0724 -83.6496 -1.8971 0.5733 -0.0611

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