GENERAL INFO

Title: 000043318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -746.501724212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8308 2.8803 0.0006 2.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7607 -92.9907 -111.7622 13.6552 0.0045 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -746.501723916 Eh
Zero-point correction 0.243437 Eh
Thermal correction to Energy 0.257996 Eh
Thermal correction to Enthalpy 0.258940 Eh
Thermal correction to Gibbs Free Energy 0.201364 Eh
Sum of electronic and zero-point Energies -746.258287 Eh
Sum of electronic and thermal Energies -746.243728 Eh
Sum of electronic and thermal Enthalpies -746.242784 Eh
Sum of electronic and thermal Free Energies -746.300360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 2.8789 -0.0006 2.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8923 -92.9186 -111.7622 -13.3502 0.0042 -0.0030

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