GENERAL INFO

Title: 000019165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13044
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: -577.024449828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3205 -1.5622 0.5211 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4076 -78.5694 -82.4789 -1.0045 -2.8112 -1.6930

JOB |

Energies

Energy Value Units
SCF Done: -577.024485202 Eh
Zero-point correction 0.208497 Eh
Thermal correction to Energy 0.220662 Eh
Thermal correction to Enthalpy 0.221606 Eh
Thermal correction to Gibbs Free Energy 0.167801 Eh
Sum of electronic and zero-point Energies -576.815988 Eh
Sum of electronic and thermal Energies -576.803823 Eh
Sum of electronic and thermal Enthalpies -576.802879 Eh
Sum of electronic and thermal Free Energies -576.856684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3649 1.6096 0.3021 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4932 -78.3448 -82.8344 -0.8958 3.0046 1.0071

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