GENERAL INFO

Title: 000264323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163132
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: -744.370554125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4177 -0.3851 -0.0161 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1598 -104.2374 -100.5474 -4.9193 -0.8089 -10.8108

JOB |

Energies

Energy Value Units
SCF Done: -744.370552965 Eh
Zero-point correction 0.215010 Eh
Thermal correction to Energy 0.228299 Eh
Thermal correction to Enthalpy 0.229243 Eh
Thermal correction to Gibbs Free Energy 0.174083 Eh
Sum of electronic and zero-point Energies -744.155543 Eh
Sum of electronic and thermal Energies -744.142254 Eh
Sum of electronic and thermal Enthalpies -744.141309 Eh
Sum of electronic and thermal Free Energies -744.196470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 -0.3754 -0.0293 1.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3522 -103.5532 -101.3004 -4.6271 -0.9096 -10.9177

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