GENERAL INFO

Title: 000144218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -650.976768549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 1.2474 -0.6789 1.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5949 -84.9779 -87.5403 6.4195 -6.3849 3.0684

JOB |

Energies

Energy Value Units
SCF Done: -650.976759570 Eh
Zero-point correction 0.275993 Eh
Thermal correction to Energy 0.290170 Eh
Thermal correction to Enthalpy 0.291114 Eh
Thermal correction to Gibbs Free Energy 0.234545 Eh
Sum of electronic and zero-point Energies -650.700767 Eh
Sum of electronic and thermal Energies -650.686589 Eh
Sum of electronic and thermal Enthalpies -650.685645 Eh
Sum of electronic and thermal Free Energies -650.742215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 -1.4185 -0.0611 1.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8176 -87.8400 -84.4399 8.6470 3.5207 -2.6375

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