GENERAL INFO

Title: 000135666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -1049.96236134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0470 0.0717 -2.9543 5.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3343 -123.6415 -139.3340 22.2002 -17.6146 -12.4444

JOB |

Energies

Energy Value Units
SCF Done: -1049.96236334 Eh
Zero-point correction 0.363971 Eh
Thermal correction to Energy 0.386098 Eh
Thermal correction to Enthalpy 0.387042 Eh
Thermal correction to Gibbs Free Energy 0.311130 Eh
Sum of electronic and zero-point Energies -1049.598393 Eh
Sum of electronic and thermal Energies -1049.576266 Eh
Sum of electronic and thermal Enthalpies -1049.575321 Eh
Sum of electronic and thermal Free Energies -1049.651233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1503 4.5191 -0.2447 5.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0115 -146.2069 -144.6516 9.5956 0.2224 0.7754

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