GENERAL INFO

Title: 000064298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 1
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: -937.883538970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7687 1.0827 -1.0710 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9405 -126.7143 -128.6644 13.1602 -13.9059 -4.6344

JOB |

Energies

Energy Value Units
SCF Done: -937.883636478 Eh
Zero-point correction 0.378707 Eh
Thermal correction to Energy 0.397503 Eh
Thermal correction to Enthalpy 0.398447 Eh
Thermal correction to Gibbs Free Energy 0.330375 Eh
Sum of electronic and zero-point Energies -937.504929 Eh
Sum of electronic and thermal Energies -937.486133 Eh
Sum of electronic and thermal Enthalpies -937.485189 Eh
Sum of electronic and thermal Free Energies -937.553262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7675 1.5174 -0.1732 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2218 -122.7721 -132.3592 -18.8907 0.7565 0.1462

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