GENERAL INFO

Title: 000039332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -943.918245650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7782 -3.4373 0.3566 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8318 -134.8104 -140.6434 -2.8569 -1.9090 2.6084

JOB |

Energies

Energy Value Units
SCF Done: -943.918263535 Eh
Zero-point correction 0.406594 Eh
Thermal correction to Energy 0.427767 Eh
Thermal correction to Enthalpy 0.428711 Eh
Thermal correction to Gibbs Free Energy 0.354538 Eh
Sum of electronic and zero-point Energies -943.511669 Eh
Sum of electronic and thermal Energies -943.490497 Eh
Sum of electronic and thermal Enthalpies -943.489552 Eh
Sum of electronic and thermal Free Energies -943.563726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 -3.4172 -0.1048 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4837 -135.5034 -140.2259 3.3424 -2.3202 -2.7889

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