GENERAL INFO

Title: 000050890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -805.592868510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 -2.7029 -2.7991 4.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4104 -109.0999 -113.7190 -10.4763 -2.8186 1.3676

JOB |

Energies

Energy Value Units
SCF Done: -805.592752012 Eh
Zero-point correction 0.339896 Eh
Thermal correction to Energy 0.359162 Eh
Thermal correction to Enthalpy 0.360106 Eh
Thermal correction to Gibbs Free Energy 0.290586 Eh
Sum of electronic and zero-point Energies -805.252856 Eh
Sum of electronic and thermal Energies -805.233590 Eh
Sum of electronic and thermal Enthalpies -805.232646 Eh
Sum of electronic and thermal Free Energies -805.302166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7444 2.9501 -2.5120 4.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4620 -108.8525 -114.0087 -11.8262 1.2444 -0.6226

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