GENERAL INFO

Title: 000063116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43994
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: -916.186862952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4840 1.7531 1.3615 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6327 -127.2469 -117.6571 5.3613 8.2052 -0.6333

JOB |

Energies

Energy Value Units
SCF Done: -916.186863923 Eh
Zero-point correction 0.290839 Eh
Thermal correction to Energy 0.309340 Eh
Thermal correction to Enthalpy 0.310284 Eh
Thermal correction to Gibbs Free Energy 0.241412 Eh
Sum of electronic and zero-point Energies -915.896025 Eh
Sum of electronic and thermal Energies -915.877524 Eh
Sum of electronic and thermal Enthalpies -915.876580 Eh
Sum of electronic and thermal Free Energies -915.945452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5093 1.5977 -1.4991 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3746 -127.4426 -117.9178 -3.6919 8.2451 1.7053

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