GENERAL INFO

Title: 000048984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 1 O 3
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: -1098.99731126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 -3.7857 0.5325 3.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5427 -159.5176 -153.6017 -10.5242 1.9543 1.9360

JOB |

Energies

Energy Value Units
SCF Done: -1098.99725146 Eh
Zero-point correction 0.502554 Eh
Thermal correction to Energy 0.529783 Eh
Thermal correction to Enthalpy 0.530727 Eh
Thermal correction to Gibbs Free Energy 0.441181 Eh
Sum of electronic and zero-point Energies -1098.494697 Eh
Sum of electronic and thermal Energies -1098.467469 Eh
Sum of electronic and thermal Enthalpies -1098.466525 Eh
Sum of electronic and thermal Free Energies -1098.556070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7350 3.7858 -0.3737 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9163 -161.0830 -153.3217 9.6705 -1.9989 1.2406

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