GENERAL INFO

Title: 000248486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150534
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: -535.342230744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5819 -0.3536 1.8153 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1382 -66.5693 -70.7716 9.3152 -1.1290 -4.4146

JOB |

Energies

Energy Value Units
SCF Done: -535.342248706 Eh
Zero-point correction 0.219017 Eh
Thermal correction to Energy 0.231494 Eh
Thermal correction to Enthalpy 0.232438 Eh
Thermal correction to Gibbs Free Energy 0.178402 Eh
Sum of electronic and zero-point Energies -535.123232 Eh
Sum of electronic and thermal Energies -535.110755 Eh
Sum of electronic and thermal Enthalpies -535.109811 Eh
Sum of electronic and thermal Free Energies -535.163846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5660 -1.6253 0.9107 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2901 -64.9992 -73.2993 8.7407 6.7684 2.2155

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