GENERAL INFO

Title: 000031559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 1
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: -917.131402976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -1.1982 1.2777 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9428 -119.3562 -119.2557 -8.9611 3.4990 -2.7473

JOB |

Energies

Energy Value Units
SCF Done: -917.131383301 Eh
Zero-point correction 0.299844 Eh
Thermal correction to Energy 0.317980 Eh
Thermal correction to Enthalpy 0.318924 Eh
Thermal correction to Gibbs Free Energy 0.251120 Eh
Sum of electronic and zero-point Energies -916.831539 Eh
Sum of electronic and thermal Energies -916.813403 Eh
Sum of electronic and thermal Enthalpies -916.812459 Eh
Sum of electronic and thermal Free Energies -916.880263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5470 0.6527 1.0408 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7508 -125.9492 -120.1233 -0.9171 -4.0832 2.1680

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