GENERAL INFO

Title: 000074878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.131706800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7130 1.6612 -0.1912 4.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3507 -64.9378 -74.1685 -4.6758 0.5378 0.4485

JOB |

Energies

Energy Value Units
SCF Done: -502.131731108 Eh
Zero-point correction 0.217075 Eh
Thermal correction to Energy 0.229888 Eh
Thermal correction to Enthalpy 0.230833 Eh
Thermal correction to Gibbs Free Energy 0.178344 Eh
Sum of electronic and zero-point Energies -501.914657 Eh
Sum of electronic and thermal Energies -501.901843 Eh
Sum of electronic and thermal Enthalpies -501.900899 Eh
Sum of electronic and thermal Free Energies -501.953387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7401 -1.6106 0.0187 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4488 -64.8279 -74.1201 4.5377 -0.0850 0.0181

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