GENERAL INFO

Title: 000246473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149742
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: -534.386114822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3980 2.2002 3.1979 3.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4076 -69.5693 -68.7260 2.0121 -0.9154 -2.6128

JOB |

Energies

Energy Value Units
SCF Done: -534.386117517 Eh
Zero-point correction 0.208492 Eh
Thermal correction to Energy 0.221955 Eh
Thermal correction to Enthalpy 0.222900 Eh
Thermal correction to Gibbs Free Energy 0.166668 Eh
Sum of electronic and zero-point Energies -534.177626 Eh
Sum of electronic and thermal Energies -534.164162 Eh
Sum of electronic and thermal Enthalpies -534.163218 Eh
Sum of electronic and thermal Free Energies -534.219450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3835 -3.6540 -1.3145 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4563 -72.0003 -66.3981 -1.0286 2.2607 -0.4000

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