GENERAL INFO

Title: 000097831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1
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: -572.245694205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6108 4.5933 0.9885 4.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2754 -68.8233 -81.1386 9.2909 3.4134 -1.3275

JOB |

Energies

Energy Value Units
SCF Done: -572.245684016 Eh
Zero-point correction 0.202453 Eh
Thermal correction to Energy 0.214373 Eh
Thermal correction to Enthalpy 0.215317 Eh
Thermal correction to Gibbs Free Energy 0.164506 Eh
Sum of electronic and zero-point Energies -572.043231 Eh
Sum of electronic and thermal Energies -572.031311 Eh
Sum of electronic and thermal Enthalpies -572.030367 Eh
Sum of electronic and thermal Free Energies -572.081178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5585 4.6851 0.5400 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4724 -69.7844 -80.8041 8.8951 2.1722 -2.6932

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