GENERAL INFO

Title: 000043420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 3
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: -857.544925101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4991 0.2966 1.0399 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3047 -93.6919 -116.8229 2.0559 4.7165 -1.1434

JOB |

Energies

Energy Value Units
SCF Done: -857.544920319 Eh
Zero-point correction 0.223404 Eh
Thermal correction to Energy 0.238800 Eh
Thermal correction to Enthalpy 0.239745 Eh
Thermal correction to Gibbs Free Energy 0.177185 Eh
Sum of electronic and zero-point Energies -857.321517 Eh
Sum of electronic and thermal Energies -857.306120 Eh
Sum of electronic and thermal Enthalpies -857.305176 Eh
Sum of electronic and thermal Free Energies -857.367735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 0.2809 -1.0433 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2599 -93.6072 -116.8269 -2.0384 4.6336 0.8149

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