GENERAL INFO

Title: 000255345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156607
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: -458.074244415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1932 0.0029 0.6142 0.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0145 -78.6501 -61.0695 3.3104 -1.3399 3.2803

JOB |

Energies

Energy Value Units
SCF Done: -458.074203251 Eh
Zero-point correction 0.182816 Eh
Thermal correction to Energy 0.194565 Eh
Thermal correction to Enthalpy 0.195510 Eh
Thermal correction to Gibbs Free Energy 0.144892 Eh
Sum of electronic and zero-point Energies -457.891387 Eh
Sum of electronic and thermal Energies -457.879638 Eh
Sum of electronic and thermal Enthalpies -457.878694 Eh
Sum of electronic and thermal Free Energies -457.929312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -0.1995 0.5977 0.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8716 -78.1183 -60.4907 6.0315 1.7005 -2.4332

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