GENERAL INFO

Title: 000178985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -534.338260414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 -3.2802 2.7172 4.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0102 -65.1332 -63.9684 -0.6106 -8.6976 3.5871

JOB |

Energies

Energy Value Units
SCF Done: -534.338232406 Eh
Zero-point correction 0.212689 Eh
Thermal correction to Energy 0.223596 Eh
Thermal correction to Enthalpy 0.224540 Eh
Thermal correction to Gibbs Free Energy 0.176761 Eh
Sum of electronic and zero-point Energies -534.125544 Eh
Sum of electronic and thermal Energies -534.114637 Eh
Sum of electronic and thermal Enthalpies -534.113692 Eh
Sum of electronic and thermal Free Energies -534.161472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 3.2752 2.6944 4.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2494 -65.3873 -64.7222 -1.0262 9.8836 -3.0097

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