GENERAL INFO

Title: 000136629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -878.102972354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -1.0419 -0.2521 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1471 -112.3394 -124.6413 2.1285 -9.1465 2.8008

JOB |

Energies

Energy Value Units
SCF Done: -878.102929991 Eh
Zero-point correction 0.284062 Eh
Thermal correction to Energy 0.302283 Eh
Thermal correction to Enthalpy 0.303228 Eh
Thermal correction to Gibbs Free Energy 0.236642 Eh
Sum of electronic and zero-point Energies -877.818868 Eh
Sum of electronic and thermal Energies -877.800647 Eh
Sum of electronic and thermal Enthalpies -877.799702 Eh
Sum of electronic and thermal Free Energies -877.866288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -1.0716 -0.0220 1.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1211 -111.5594 -125.2728 0.0889 -9.3719 0.0618

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