GENERAL INFO

Title: 000046409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -594.486982648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0488 -2.9883 0.7036 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4226 -71.9602 -79.0304 1.0710 -3.9545 1.8058

JOB |

Energies

Energy Value Units
SCF Done: -594.486995083 Eh
Zero-point correction 0.232904 Eh
Thermal correction to Energy 0.247086 Eh
Thermal correction to Enthalpy 0.248030 Eh
Thermal correction to Gibbs Free Energy 0.192470 Eh
Sum of electronic and zero-point Energies -594.254091 Eh
Sum of electronic and thermal Energies -594.239910 Eh
Sum of electronic and thermal Enthalpies -594.238965 Eh
Sum of electronic and thermal Free Energies -594.294525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9818 -2.5631 -1.7673 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0058 -71.3103 -79.0308 0.6462 -3.7538 1.3548

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