GENERAL INFO

Title: 000053606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35230
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: -916.132886519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7977 -0.3188 1.6889 6.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2073 -115.9249 -121.6161 11.0669 -8.2174 -0.3911

JOB |

Energies

Energy Value Units
SCF Done: -916.132894417 Eh
Zero-point correction 0.291333 Eh
Thermal correction to Energy 0.309443 Eh
Thermal correction to Enthalpy 0.310387 Eh
Thermal correction to Gibbs Free Energy 0.241830 Eh
Sum of electronic and zero-point Energies -915.841561 Eh
Sum of electronic and thermal Energies -915.823452 Eh
Sum of electronic and thermal Enthalpies -915.822507 Eh
Sum of electronic and thermal Free Energies -915.891065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7913 -0.5633 1.6465 6.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7562 -116.5409 -121.5781 12.4279 -7.3885 0.0104

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