GENERAL INFO

Title: 000294110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.359460686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7534 1.1012 0.5707 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6572 -72.7085 -73.6469 -1.0964 3.4278 -0.1249

JOB |

Energies

Energy Value Units
SCF Done: -535.359499818 Eh
Zero-point correction 0.221153 Eh
Thermal correction to Energy 0.232090 Eh
Thermal correction to Enthalpy 0.233035 Eh
Thermal correction to Gibbs Free Energy 0.183729 Eh
Sum of electronic and zero-point Energies -535.138347 Eh
Sum of electronic and thermal Energies -535.127409 Eh
Sum of electronic and thermal Enthalpies -535.126465 Eh
Sum of electronic and thermal Free Energies -535.175770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7513 -1.0918 -0.5946 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9348 -72.7477 -73.7990 0.8599 -3.3831 -0.1199

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