GENERAL INFO

Title: 000057739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.709071679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 -4.1347 2.0676 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4944 -96.0009 -119.6146 -12.8162 -1.1771 5.2808

JOB |

Energies

Energy Value Units
SCF Done: -880.709022712 Eh
Zero-point correction 0.342392 Eh
Thermal correction to Energy 0.364101 Eh
Thermal correction to Enthalpy 0.365045 Eh
Thermal correction to Gibbs Free Energy 0.287844 Eh
Sum of electronic and zero-point Energies -880.366630 Eh
Sum of electronic and thermal Energies -880.344922 Eh
Sum of electronic and thermal Enthalpies -880.343978 Eh
Sum of electronic and thermal Free Energies -880.421179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 -3.7576 2.5124 4.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5628 -98.0794 -119.8064 -11.4711 0.3987 1.9995

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