GENERAL INFO

Title: 000025711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -725.672250139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0931 2.1971 1.0068 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2557 -98.3296 -97.2966 5.4283 2.4127 -2.8051

JOB |

Energies

Energy Value Units
SCF Done: -725.672233008 Eh
Zero-point correction 0.247919 Eh
Thermal correction to Energy 0.263146 Eh
Thermal correction to Enthalpy 0.264090 Eh
Thermal correction to Gibbs Free Energy 0.203576 Eh
Sum of electronic and zero-point Energies -725.424314 Eh
Sum of electronic and thermal Energies -725.409087 Eh
Sum of electronic and thermal Enthalpies -725.408143 Eh
Sum of electronic and thermal Free Energies -725.468657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9582 -2.4341 1.0002 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9742 -98.1233 -97.6122 4.0730 -3.3678 2.9130

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