GENERAL INFO

Title: 000208349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -905.842735399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 1.8937 -0.3373 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1087 -120.0086 -131.5568 -4.9164 -6.5758 2.8272

JOB |

Energies

Energy Value Units
SCF Done: -905.842735172 Eh
Zero-point correction 0.399245 Eh
Thermal correction to Energy 0.420408 Eh
Thermal correction to Enthalpy 0.421352 Eh
Thermal correction to Gibbs Free Energy 0.349257 Eh
Sum of electronic and zero-point Energies -905.443490 Eh
Sum of electronic and thermal Energies -905.422328 Eh
Sum of electronic and thermal Enthalpies -905.421383 Eh
Sum of electronic and thermal Free Energies -905.493478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1217 -1.8872 0.3555 1.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2911 -119.2443 -131.4583 4.9608 6.3351 3.5164

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