GENERAL INFO

Title: 000061306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 O 4
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: -1172.91029942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6802 1.6882 -3.8785 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1036 -149.0392 -155.2646 11.0868 -2.6298 -3.9076

JOB |

Energies

Energy Value Units
SCF Done: -1172.91027321 Eh
Zero-point correction 0.485822 Eh
Thermal correction to Energy 0.511664 Eh
Thermal correction to Enthalpy 0.512609 Eh
Thermal correction to Gibbs Free Energy 0.425861 Eh
Sum of electronic and zero-point Energies -1172.424452 Eh
Sum of electronic and thermal Energies -1172.398609 Eh
Sum of electronic and thermal Enthalpies -1172.397665 Eh
Sum of electronic and thermal Free Energies -1172.484412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6607 -2.0667 -3.6941 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3532 -148.4204 -156.0365 11.0910 1.1602 3.0811

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