GENERAL INFO

Title: 000149696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -992.265288009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 8.0990 1.6553 8.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0157 -147.7105 -129.6117 4.8043 1.0761 -0.8404

JOB |

Energies

Energy Value Units
SCF Done: -992.265316530 Eh
Zero-point correction 0.304340 Eh
Thermal correction to Energy 0.323246 Eh
Thermal correction to Enthalpy 0.324191 Eh
Thermal correction to Gibbs Free Energy 0.256543 Eh
Sum of electronic and zero-point Energies -991.960976 Eh
Sum of electronic and thermal Energies -991.942070 Eh
Sum of electronic and thermal Enthalpies -991.941126 Eh
Sum of electronic and thermal Free Energies -992.008774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -8.2614 -0.6490 8.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8065 -148.7804 -129.6403 -4.0303 0.3284 1.6293

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