GENERAL INFO

Title: 000036414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.065586784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8662 0.8276 0.9137 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6766 -69.5971 -79.0906 3.1521 -2.6493 0.8554

JOB |

Energies

Energy Value Units
SCF Done: -592.065601493 Eh
Zero-point correction 0.192373 Eh
Thermal correction to Energy 0.202129 Eh
Thermal correction to Enthalpy 0.203074 Eh
Thermal correction to Gibbs Free Energy 0.157233 Eh
Sum of electronic and zero-point Energies -591.873228 Eh
Sum of electronic and thermal Energies -591.863472 Eh
Sum of electronic and thermal Enthalpies -591.862528 Eh
Sum of electronic and thermal Free Energies -591.908369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -0.8631 0.9003 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5229 -69.8579 -79.1709 3.1015 2.5372 -0.7909

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