GENERAL INFO

Title: 000027850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18248
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: -534.356547270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -0.4862 -0.0125 0.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9672 -77.8978 -64.7136 8.6098 0.1723 -0.2612

JOB |

Energies

Energy Value Units
SCF Done: -534.356552575 Eh
Zero-point correction 0.207658 Eh
Thermal correction to Energy 0.221110 Eh
Thermal correction to Enthalpy 0.222054 Eh
Thermal correction to Gibbs Free Energy 0.166489 Eh
Sum of electronic and zero-point Energies -534.148894 Eh
Sum of electronic and thermal Energies -534.135442 Eh
Sum of electronic and thermal Enthalpies -534.134498 Eh
Sum of electronic and thermal Free Energies -534.190064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 0.5020 -0.0017 0.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7592 -78.2537 -64.7083 8.4094 -0.0079 -0.0034

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