GENERAL INFO

Title: 000282574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.315367849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1035 3.3085 -1.1700 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2202 -99.0062 -102.0073 8.7284 4.7945 -4.6617

JOB |

Energies

Energy Value Units
SCF Done: -744.315354527 Eh
Zero-point correction 0.212009 Eh
Thermal correction to Energy 0.226560 Eh
Thermal correction to Enthalpy 0.227504 Eh
Thermal correction to Gibbs Free Energy 0.169010 Eh
Sum of electronic and zero-point Energies -744.103345 Eh
Sum of electronic and thermal Energies -744.088795 Eh
Sum of electronic and thermal Enthalpies -744.087850 Eh
Sum of electronic and thermal Free Energies -744.146344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1087 -2.8411 2.0542 4.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8916 -103.1592 -99.4705 -9.2203 -1.5140 -4.8158

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