GENERAL INFO

Title: 000051579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -995.817172807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 3.1113 2.7679 4.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1654 -134.0777 -143.0550 8.7966 11.3027 2.3900

JOB |

Energies

Energy Value Units
SCF Done: -995.817039906 Eh
Zero-point correction 0.372693 Eh
Thermal correction to Energy 0.392298 Eh
Thermal correction to Enthalpy 0.393242 Eh
Thermal correction to Gibbs Free Energy 0.324187 Eh
Sum of electronic and zero-point Energies -995.444346 Eh
Sum of electronic and thermal Energies -995.424742 Eh
Sum of electronic and thermal Enthalpies -995.423798 Eh
Sum of electronic and thermal Free Energies -995.492853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 3.8441 1.4179 4.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3197 -132.7161 -144.0515 13.6175 5.6212 -2.2185

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