GENERAL INFO

Title: 000271125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.690110373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1594 -4.9989 0.0004 5.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3947 -96.9167 -104.4053 17.1981 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -730.690058440 Eh
Zero-point correction 0.267696 Eh
Thermal correction to Energy 0.283148 Eh
Thermal correction to Enthalpy 0.284093 Eh
Thermal correction to Gibbs Free Energy 0.226187 Eh
Sum of electronic and zero-point Energies -730.422362 Eh
Sum of electronic and thermal Energies -730.406910 Eh
Sum of electronic and thermal Enthalpies -730.405966 Eh
Sum of electronic and thermal Free Energies -730.463872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3419 5.2775 0.0004 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1117 -102.0157 -104.4034 16.5699 -0.0004 -0.0002

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