GENERAL INFO

Title: 000043027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29533
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: -650.968954297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1479 -1.7177 -1.6945 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3421 -83.1106 -87.7015 -2.8382 -5.4053 -3.0566

JOB |

Energies

Energy Value Units
SCF Done: -650.968953526 Eh
Zero-point correction 0.275289 Eh
Thermal correction to Energy 0.289509 Eh
Thermal correction to Enthalpy 0.290453 Eh
Thermal correction to Gibbs Free Energy 0.233391 Eh
Sum of electronic and zero-point Energies -650.693664 Eh
Sum of electronic and thermal Energies -650.679444 Eh
Sum of electronic and thermal Enthalpies -650.678500 Eh
Sum of electronic and thermal Free Energies -650.735563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 1.7748 1.6534 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0599 -83.5376 -87.6572 2.9982 5.0124 -3.3458

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