GENERAL INFO

Title: 000114378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -945.104698711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0821 0.2275 -1.4383 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4579 -133.4977 -131.8987 -6.8595 -5.1257 0.7525

JOB |

Energies

Energy Value Units
SCF Done: -945.104669829 Eh
Zero-point correction 0.425200 Eh
Thermal correction to Energy 0.448290 Eh
Thermal correction to Enthalpy 0.449234 Eh
Thermal correction to Gibbs Free Energy 0.371439 Eh
Sum of electronic and zero-point Energies -944.679470 Eh
Sum of electronic and thermal Energies -944.656380 Eh
Sum of electronic and thermal Enthalpies -944.655436 Eh
Sum of electronic and thermal Free Energies -944.733231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -0.2883 -1.4639 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7902 -132.6668 -132.0462 -6.9441 4.7998 -1.0080

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