GENERAL INFO

Title: 000207224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.712090294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 1.8471 0.1919 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0500 -116.7927 -121.6572 7.5816 -1.8115 2.1509

JOB |

Energies

Energy Value Units
SCF Done: -881.712075460 Eh
Zero-point correction 0.355621 Eh
Thermal correction to Energy 0.374147 Eh
Thermal correction to Enthalpy 0.375091 Eh
Thermal correction to Gibbs Free Energy 0.308135 Eh
Sum of electronic and zero-point Energies -881.356455 Eh
Sum of electronic and thermal Energies -881.337928 Eh
Sum of electronic and thermal Enthalpies -881.336984 Eh
Sum of electronic and thermal Free Energies -881.403940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5199 1.8498 0.2629 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5015 -117.0199 -121.4727 7.8791 -2.0482 2.1648

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