GENERAL INFO

Title: 000057009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 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: -1153.09810165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3662 3.0298 3.2136 4.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3031 -158.8616 -149.3278 -2.6376 3.1134 -4.3970

JOB |

Energies

Energy Value Units
SCF Done: -1153.09797763 Eh
Zero-point correction 0.497127 Eh
Thermal correction to Energy 0.524776 Eh
Thermal correction to Enthalpy 0.525720 Eh
Thermal correction to Gibbs Free Energy 0.434336 Eh
Sum of electronic and zero-point Energies -1152.600850 Eh
Sum of electronic and thermal Energies -1152.573201 Eh
Sum of electronic and thermal Enthalpies -1152.572257 Eh
Sum of electronic and thermal Free Energies -1152.663642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6592 4.1384 -1.4427 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6677 -161.1036 -147.5371 0.2184 4.1961 -1.0174

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