GENERAL INFO

Title: 000043749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -804.298189592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5190 -0.5199 -0.0115 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3886 -99.1261 -109.9296 5.6447 -3.2518 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -804.298136997 Eh
Zero-point correction 0.317682 Eh
Thermal correction to Energy 0.335985 Eh
Thermal correction to Enthalpy 0.336929 Eh
Thermal correction to Gibbs Free Energy 0.265026 Eh
Sum of electronic and zero-point Energies -803.980455 Eh
Sum of electronic and thermal Energies -803.962152 Eh
Sum of electronic and thermal Enthalpies -803.961208 Eh
Sum of electronic and thermal Free Energies -804.033111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5189 -0.5209 0.0054 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4138 -99.0971 -109.9256 5.3450 -3.5202 -0.0860

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