GENERAL INFO

Title: 000238955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145085
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: -782.375360553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8785 0.3829 3.2147 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2153 -116.5241 -98.8061 0.3453 2.4319 2.0097

JOB |

Energies

Energy Value Units
SCF Done: -782.375361028 Eh
Zero-point correction 0.218296 Eh
Thermal correction to Energy 0.232952 Eh
Thermal correction to Enthalpy 0.233896 Eh
Thermal correction to Gibbs Free Energy 0.174719 Eh
Sum of electronic and zero-point Energies -782.157065 Eh
Sum of electronic and thermal Energies -782.142409 Eh
Sum of electronic and thermal Enthalpies -782.141465 Eh
Sum of electronic and thermal Free Energies -782.200642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8767 -0.4028 -3.2138 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0675 -116.4902 -98.7171 -0.4225 -2.2707 2.1599

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