GENERAL INFO

Title: 000289828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.156514006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6530 1.6850 1.5805 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7118 -85.5282 -86.6172 -2.9458 5.5305 -1.2820

JOB |

Energies

Energy Value Units
SCF Done: -668.156498574 Eh
Zero-point correction 0.201891 Eh
Thermal correction to Energy 0.214292 Eh
Thermal correction to Enthalpy 0.215236 Eh
Thermal correction to Gibbs Free Energy 0.162218 Eh
Sum of electronic and zero-point Energies -667.954608 Eh
Sum of electronic and thermal Energies -667.942207 Eh
Sum of electronic and thermal Enthalpies -667.941263 Eh
Sum of electronic and thermal Free Energies -667.994280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 -1.8207 -1.5306 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3469 -86.3244 -85.8259 0.3977 -6.1305 -0.1276

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