GENERAL INFO

Title: 000045246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 1 O 2
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: -1023.85532292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0821 0.5146 2.4335 2.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7556 -146.8680 -148.8585 -8.0012 -4.7238 -1.2516

JOB |

Energies

Energy Value Units
SCF Done: -1023.85520080 Eh
Zero-point correction 0.499480 Eh
Thermal correction to Energy 0.525094 Eh
Thermal correction to Enthalpy 0.526039 Eh
Thermal correction to Gibbs Free Energy 0.440117 Eh
Sum of electronic and zero-point Energies -1023.355721 Eh
Sum of electronic and thermal Energies -1023.330106 Eh
Sum of electronic and thermal Enthalpies -1023.329162 Eh
Sum of electronic and thermal Free Energies -1023.415084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0399 0.5410 2.4460 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4432 -148.4790 -148.9220 -6.4046 -5.1612 -2.0247

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