GENERAL INFO

Title: 000158591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1054.50705196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5817 -3.9675 -0.5757 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1644 -157.6900 -132.9447 -15.3675 13.2955 6.5669

JOB |

Energies

Energy Value Units
SCF Done: -1054.50700076 Eh
Zero-point correction 0.441663 Eh
Thermal correction to Energy 0.464451 Eh
Thermal correction to Enthalpy 0.465395 Eh
Thermal correction to Gibbs Free Energy 0.387826 Eh
Sum of electronic and zero-point Energies -1054.065338 Eh
Sum of electronic and thermal Energies -1054.042550 Eh
Sum of electronic and thermal Enthalpies -1054.041605 Eh
Sum of electronic and thermal Free Energies -1054.119175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5779 3.9553 0.6692 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9166 -159.0799 -133.6309 15.5646 -14.0089 6.0196

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