GENERAL INFO

Title: 000021889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -579.434080179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 0.0000 -0.0014 2.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3368 -75.3782 -85.4037 -0.0002 -0.0063 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -579.434080178 Eh
Zero-point correction 0.251464 Eh
Thermal correction to Energy 0.265503 Eh
Thermal correction to Enthalpy 0.266447 Eh
Thermal correction to Gibbs Free Energy 0.211461 Eh
Sum of electronic and zero-point Energies -579.182617 Eh
Sum of electronic and thermal Energies -579.168577 Eh
Sum of electronic and thermal Enthalpies -579.167633 Eh
Sum of electronic and thermal Free Energies -579.222620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 0.0000 0.0014 2.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9496 -75.3783 -85.4037 0.0000 0.0063 0.0006

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