GENERAL INFO

Title: 000125663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -839.855987944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4840 -2.7560 -0.9311 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7886 -95.4766 -121.4375 10.2063 -4.9271 2.7556

JOB |

Energies

Energy Value Units
SCF Done: -839.855987600 Eh
Zero-point correction 0.265813 Eh
Thermal correction to Energy 0.282491 Eh
Thermal correction to Enthalpy 0.283435 Eh
Thermal correction to Gibbs Free Energy 0.222367 Eh
Sum of electronic and zero-point Energies -839.590175 Eh
Sum of electronic and thermal Energies -839.573497 Eh
Sum of electronic and thermal Enthalpies -839.572553 Eh
Sum of electronic and thermal Free Energies -839.633621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4882 2.7394 0.9681 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9940 -95.6401 -121.3170 -10.2539 4.7795 2.8973

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