GENERAL INFO

Title: 000009931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -942.710137509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 -0.4422 0.4499 1.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3655 -126.6430 -143.1312 1.3580 1.2534 -5.3520

JOB |

Energies

Energy Value Units
SCF Done: -942.710176461 Eh
Zero-point correction 0.382597 Eh
Thermal correction to Energy 0.404174 Eh
Thermal correction to Enthalpy 0.405118 Eh
Thermal correction to Gibbs Free Energy 0.328803 Eh
Sum of electronic and zero-point Energies -942.327579 Eh
Sum of electronic and thermal Energies -942.306003 Eh
Sum of electronic and thermal Enthalpies -942.305059 Eh
Sum of electronic and thermal Free Energies -942.381373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3746 -0.2997 -0.5187 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4151 -126.7178 -142.5829 -2.6828 2.6104 5.6665

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