GENERAL INFO

Title: 000264790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2
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: -477.977125359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.6823 0.6268 3.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7267 -60.4106 -57.7852 0.0049 -0.0151 0.5980

JOB |

Energies

Energy Value Units
SCF Done: -477.977129413 Eh
Zero-point correction 0.173385 Eh
Thermal correction to Energy 0.183439 Eh
Thermal correction to Enthalpy 0.184383 Eh
Thermal correction to Gibbs Free Energy 0.138067 Eh
Sum of electronic and zero-point Energies -477.803745 Eh
Sum of electronic and thermal Energies -477.793690 Eh
Sum of electronic and thermal Enthalpies -477.792746 Eh
Sum of electronic and thermal Free Energies -477.839063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6678 0.7068 3.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7267 -60.9247 -57.7616 0.0000 -0.0006 -0.4899

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