GENERAL INFO

Title: 000268916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O
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: -577.037891337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7881 1.4409 0.3327 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6020 -73.4880 -83.5511 -8.2349 -0.2576 -0.5774

JOB |

Energies

Energy Value Units
SCF Done: -577.037892663 Eh
Zero-point correction 0.211201 Eh
Thermal correction to Energy 0.222058 Eh
Thermal correction to Enthalpy 0.223002 Eh
Thermal correction to Gibbs Free Energy 0.174748 Eh
Sum of electronic and zero-point Energies -576.826692 Eh
Sum of electronic and thermal Energies -576.815835 Eh
Sum of electronic and thermal Enthalpies -576.814891 Eh
Sum of electronic and thermal Free Energies -576.863145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8236 1.3145 -0.3385 5.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6693 -73.0074 -83.5521 7.8379 -0.3020 0.5311

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