GENERAL INFO

Title: 000019724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 2
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: -611.628368641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 -1.4681 -1.4524 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4612 -79.8098 -76.9284 -11.9071 -5.0866 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -611.628349140 Eh
Zero-point correction 0.240095 Eh
Thermal correction to Energy 0.255751 Eh
Thermal correction to Enthalpy 0.256695 Eh
Thermal correction to Gibbs Free Energy 0.195225 Eh
Sum of electronic and zero-point Energies -611.388255 Eh
Sum of electronic and thermal Energies -611.372598 Eh
Sum of electronic and thermal Enthalpies -611.371654 Eh
Sum of electronic and thermal Free Energies -611.433124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1075 2.0650 -0.4157 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8201 -79.9510 -77.6435 -12.2417 -3.1259 -1.4359

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