GENERAL INFO

Title: 000264639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2
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: -534.460036843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 4.9353 0.0134 4.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5898 -69.3560 -72.8068 0.1047 -26.7657 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -534.460012844 Eh
Zero-point correction 0.211802 Eh
Thermal correction to Energy 0.224968 Eh
Thermal correction to Enthalpy 0.225912 Eh
Thermal correction to Gibbs Free Energy 0.169250 Eh
Sum of electronic and zero-point Energies -534.248211 Eh
Sum of electronic and thermal Energies -534.235045 Eh
Sum of electronic and thermal Enthalpies -534.234101 Eh
Sum of electronic and thermal Free Energies -534.290763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 4.9348 -0.0715 4.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8573 -70.6157 -68.5379 -0.4047 -28.5337 0.0287

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