GENERAL INFO

Title: 000262262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168584
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: -668.147903521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 4.8686 -0.0858 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2411 -88.9179 -93.0087 -7.9483 -2.2936 0.4955

JOB |

Energies

Energy Value Units
SCF Done: -668.147870986 Eh
Zero-point correction 0.200801 Eh
Thermal correction to Energy 0.213816 Eh
Thermal correction to Enthalpy 0.214760 Eh
Thermal correction to Gibbs Free Energy 0.161402 Eh
Sum of electronic and zero-point Energies -667.947070 Eh
Sum of electronic and thermal Energies -667.934055 Eh
Sum of electronic and thermal Enthalpies -667.933111 Eh
Sum of electronic and thermal Free Energies -667.986469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 4.8982 0.0047 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5316 -89.4088 -92.9274 6.7386 -2.6935 -0.5317

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