GENERAL INFO

Title: 000200069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.172281355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 2.8225 1.0247 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8200 -109.5961 -99.1974 -13.3450 10.1737 -3.6062

JOB |

Energies

Energy Value Units
SCF Done: -803.172289025 Eh
Zero-point correction 0.298609 Eh
Thermal correction to Energy 0.314698 Eh
Thermal correction to Enthalpy 0.315642 Eh
Thermal correction to Gibbs Free Energy 0.254284 Eh
Sum of electronic and zero-point Energies -802.873680 Eh
Sum of electronic and thermal Energies -802.857591 Eh
Sum of electronic and thermal Enthalpies -802.856647 Eh
Sum of electronic and thermal Free Energies -802.918005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3565 2.9780 -0.3722 3.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5681 -110.7536 -98.3416 10.8312 12.8866 1.0008

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