GENERAL INFO

Title: 000255865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O
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: -458.067250392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6502 -0.0803 -0.0537 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7849 -75.0646 -63.6285 -0.4693 2.5858 8.4247

JOB |

Energies

Energy Value Units
SCF Done: -458.067233714 Eh
Zero-point correction 0.183103 Eh
Thermal correction to Energy 0.194875 Eh
Thermal correction to Enthalpy 0.195819 Eh
Thermal correction to Gibbs Free Energy 0.143071 Eh
Sum of electronic and zero-point Energies -457.884131 Eh
Sum of electronic and thermal Energies -457.872359 Eh
Sum of electronic and thermal Enthalpies -457.871415 Eh
Sum of electronic and thermal Free Energies -457.924163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 -0.0609 0.4973 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5233 -78.2777 -59.1362 2.1840 2.9465 -4.4214

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