GENERAL INFO

Title: 000212822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.475572225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9059 -1.2883 -4.1959 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6764 -72.2507 -80.1288 -1.8148 -15.1402 -2.0549

JOB |

Energies

Energy Value Units
SCF Done: -573.475577517 Eh
Zero-point correction 0.223646 Eh
Thermal correction to Energy 0.237956 Eh
Thermal correction to Enthalpy 0.238900 Eh
Thermal correction to Gibbs Free Energy 0.179098 Eh
Sum of electronic and zero-point Energies -573.251932 Eh
Sum of electronic and thermal Energies -573.237622 Eh
Sum of electronic and thermal Enthalpies -573.236678 Eh
Sum of electronic and thermal Free Energies -573.296480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 -0.3286 4.3107 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1968 -71.9292 -78.6593 -1.3439 -15.2775 -0.0025

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