GENERAL INFO

Title: 000051992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2
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: -746.706671628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4714 -2.7321 0.7692 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1472 -110.6524 -99.8913 -7.9858 2.5212 0.9723

JOB |

Energies

Energy Value Units
SCF Done: -746.706685935 Eh
Zero-point correction 0.259290 Eh
Thermal correction to Energy 0.273723 Eh
Thermal correction to Enthalpy 0.274667 Eh
Thermal correction to Gibbs Free Energy 0.217844 Eh
Sum of electronic and zero-point Energies -746.447396 Eh
Sum of electronic and thermal Energies -746.432963 Eh
Sum of electronic and thermal Enthalpies -746.432018 Eh
Sum of electronic and thermal Free Energies -746.488842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -2.7461 0.7123 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0809 -110.7493 -99.8708 -7.9859 2.2713 0.7873

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