GENERAL INFO

Title: 000251625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.346377303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 0.6486 -0.7194 0.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0058 -110.6581 -106.4795 -4.0408 -2.2827 0.1027

JOB |

Energies

Energy Value Units
SCF Done: -782.346365700 Eh
Zero-point correction 0.216730 Eh
Thermal correction to Energy 0.232299 Eh
Thermal correction to Enthalpy 0.233243 Eh
Thermal correction to Gibbs Free Energy 0.172331 Eh
Sum of electronic and zero-point Energies -782.129636 Eh
Sum of electronic and thermal Energies -782.114066 Eh
Sum of electronic and thermal Enthalpies -782.113122 Eh
Sum of electronic and thermal Free Energies -782.174035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -0.9014 -0.3515 0.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9407 -106.9350 -110.2289 0.0097 4.4476 -1.4752

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