GENERAL INFO

Title: 000256268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163001
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: -744.310266728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3799 0.8275 1.1604 4.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6561 -93.4331 -95.0865 -1.6818 -0.5911 7.1465

JOB |

Energies

Energy Value Units
SCF Done: -744.310249821 Eh
Zero-point correction 0.212438 Eh
Thermal correction to Energy 0.227068 Eh
Thermal correction to Enthalpy 0.228012 Eh
Thermal correction to Gibbs Free Energy 0.167634 Eh
Sum of electronic and zero-point Energies -744.097811 Eh
Sum of electronic and thermal Energies -744.083182 Eh
Sum of electronic and thermal Enthalpies -744.082238 Eh
Sum of electronic and thermal Free Energies -744.142616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4213 -1.2106 0.4520 4.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4171 -86.8805 -101.4730 0.0676 0.2775 0.4362

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