GENERAL INFO

Title: 000064060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38267
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: -916.169712701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4981 -1.9098 1.8142 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4467 -123.2627 -120.1410 -7.4029 0.9262 2.2808

JOB |

Energies

Energy Value Units
SCF Done: -916.169740702 Eh
Zero-point correction 0.290773 Eh
Thermal correction to Energy 0.309234 Eh
Thermal correction to Enthalpy 0.310178 Eh
Thermal correction to Gibbs Free Energy 0.243489 Eh
Sum of electronic and zero-point Energies -915.878968 Eh
Sum of electronic and thermal Energies -915.860507 Eh
Sum of electronic and thermal Enthalpies -915.859563 Eh
Sum of electronic and thermal Free Energies -915.926252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6066 1.5857 2.0211 3.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7325 -123.9631 -120.8093 -4.9221 -1.5313 -2.8616

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