GENERAL INFO

Title: 000299198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188258
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: -578.234604613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 1.0500 0.1671 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9452 -74.9608 -88.0062 -4.3133 -1.4509 1.5374

JOB |

Energies

Energy Value Units
SCF Done: -578.234635641 Eh
Zero-point correction 0.231850 Eh
Thermal correction to Energy 0.244544 Eh
Thermal correction to Enthalpy 0.245488 Eh
Thermal correction to Gibbs Free Energy 0.193054 Eh
Sum of electronic and zero-point Energies -578.002786 Eh
Sum of electronic and thermal Energies -577.990092 Eh
Sum of electronic and thermal Enthalpies -577.989147 Eh
Sum of electronic and thermal Free Energies -578.041582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5796 -1.0411 0.0021 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2886 -74.7237 -88.2336 4.3278 0.0019 0.0014

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