GENERAL INFO

Title: 000255219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.194676606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6189 -1.3295 -0.4667 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7272 -109.7644 -129.3871 11.4029 9.4170 -10.8098

JOB |

Energies

Energy Value Units
SCF Done: -916.194680925 Eh
Zero-point correction 0.293599 Eh
Thermal correction to Energy 0.311240 Eh
Thermal correction to Enthalpy 0.312184 Eh
Thermal correction to Gibbs Free Energy 0.245153 Eh
Sum of electronic and zero-point Energies -915.901082 Eh
Sum of electronic and thermal Energies -915.883441 Eh
Sum of electronic and thermal Enthalpies -915.882497 Eh
Sum of electronic and thermal Free Energies -915.949528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6549 1.2471 -0.4101 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9533 -110.8385 -129.1543 11.3770 -8.8341 11.4822

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