GENERAL INFO

Title: 000235270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137551
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: -782.416660409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 5.1739 -0.0008 5.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8153 -88.2297 -107.7615 4.9984 0.0014 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -782.416686466 Eh
Zero-point correction 0.219760 Eh
Thermal correction to Energy 0.233721 Eh
Thermal correction to Enthalpy 0.234665 Eh
Thermal correction to Gibbs Free Energy 0.177749 Eh
Sum of electronic and zero-point Energies -782.196927 Eh
Sum of electronic and thermal Energies -782.182966 Eh
Sum of electronic and thermal Enthalpies -782.182021 Eh
Sum of electronic and thermal Free Energies -782.238938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 -5.1585 0.0009 5.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3044 -88.3454 -107.7612 -4.2585 -0.0045 -0.0006

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