GENERAL INFO

Title: 000222442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129906
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: -534.461242904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4764 -0.5821 -0.5360 6.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4946 -67.1160 -65.5515 10.1253 5.9553 -0.8198

JOB |

Energies

Energy Value Units
SCF Done: -534.461248926 Eh
Zero-point correction 0.210387 Eh
Thermal correction to Energy 0.223734 Eh
Thermal correction to Enthalpy 0.224678 Eh
Thermal correction to Gibbs Free Energy 0.169232 Eh
Sum of electronic and zero-point Energies -534.250862 Eh
Sum of electronic and thermal Energies -534.237515 Eh
Sum of electronic and thermal Enthalpies -534.236571 Eh
Sum of electronic and thermal Free Energies -534.292017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4719 0.8217 -0.0909 6.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7372 -66.2159 -66.7268 -10.4749 -4.5771 -1.8114

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