GENERAL INFO

Title: 000064304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1056.91455768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9660 -4.3534 1.2057 5.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3664 -149.9825 -154.6115 -11.3367 11.9226 -4.6022

JOB |

Energies

Energy Value Units
SCF Done: -1056.91428578 Eh
Zero-point correction 0.488446 Eh
Thermal correction to Energy 0.511873 Eh
Thermal correction to Enthalpy 0.512817 Eh
Thermal correction to Gibbs Free Energy 0.433743 Eh
Sum of electronic and zero-point Energies -1056.425840 Eh
Sum of electronic and thermal Energies -1056.402413 Eh
Sum of electronic and thermal Enthalpies -1056.401468 Eh
Sum of electronic and thermal Free Energies -1056.480543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 -4.5763 -0.2011 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8600 -147.6756 -157.0236 15.0598 6.4457 2.8445

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