GENERAL INFO

Title: 000054727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -916.167895207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0083 -1.7123 1.4117 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2120 -110.7090 -132.7559 4.6465 8.8462 -0.6852

JOB |

Energies

Energy Value Units
SCF Done: -916.167865633 Eh
Zero-point correction 0.291675 Eh
Thermal correction to Energy 0.309959 Eh
Thermal correction to Enthalpy 0.310903 Eh
Thermal correction to Gibbs Free Energy 0.239768 Eh
Sum of electronic and zero-point Energies -915.876191 Eh
Sum of electronic and thermal Energies -915.857907 Eh
Sum of electronic and thermal Enthalpies -915.856963 Eh
Sum of electronic and thermal Free Energies -915.928098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 1.5164 -1.6252 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1635 -111.3631 -132.1634 -6.1659 -7.8089 -3.4955

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