GENERAL INFO

Title: 000293445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.585673029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7207 3.1690 -0.2871 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4392 -107.0761 -116.4103 -11.6586 -1.3131 0.1423

JOB |

Energies

Energy Value Units
SCF Done: -806.585671550 Eh
Zero-point correction 0.351476 Eh
Thermal correction to Energy 0.368791 Eh
Thermal correction to Enthalpy 0.369736 Eh
Thermal correction to Gibbs Free Energy 0.305707 Eh
Sum of electronic and zero-point Energies -806.234195 Eh
Sum of electronic and thermal Energies -806.216880 Eh
Sum of electronic and thermal Enthalpies -806.215936 Eh
Sum of electronic and thermal Free Energies -806.279964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6769 -3.2067 -0.2801 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6541 -107.3270 -116.4184 -11.2300 1.2878 -0.1095

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