GENERAL INFO

Title: 000161506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -535.598558211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 0.0476 1.1159 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8044 -72.7387 -65.2713 13.0367 -0.7949 -0.6914

JOB |

Energies

Energy Value Units
SCF Done: -535.598487376 Eh
Zero-point correction 0.232536 Eh
Thermal correction to Energy 0.245833 Eh
Thermal correction to Enthalpy 0.246777 Eh
Thermal correction to Gibbs Free Energy 0.190556 Eh
Sum of electronic and zero-point Energies -535.365952 Eh
Sum of electronic and thermal Energies -535.352654 Eh
Sum of electronic and thermal Enthalpies -535.351710 Eh
Sum of electronic and thermal Free Energies -535.407931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 -0.0916 1.1148 1.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3756 -72.8203 -65.5666 13.0541 0.8425 -1.7088

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