GENERAL INFO

Title: 000073999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3 O 1
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: -516.846109641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3600 -1.9526 0.9742 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1029 -66.4192 -70.2222 -2.8466 3.5901 -1.5230

JOB |

Energies

Energy Value Units
SCF Done: -516.846135813 Eh
Zero-point correction 0.265886 Eh
Thermal correction to Energy 0.280647 Eh
Thermal correction to Enthalpy 0.281591 Eh
Thermal correction to Gibbs Free Energy 0.222988 Eh
Sum of electronic and zero-point Energies -516.580250 Eh
Sum of electronic and thermal Energies -516.565489 Eh
Sum of electronic and thermal Enthalpies -516.564545 Eh
Sum of electronic and thermal Free Energies -516.623148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 -1.7834 -1.1065 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7943 -65.5621 -71.1701 1.9865 4.0742 1.2342

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