GENERAL INFO

Title: 000025857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 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: -949.866207391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 0.3007 -0.0028 0.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0360 -139.8788 -139.8977 1.2323 4.5403 -0.2713

JOB |

Energies

Energy Value Units
SCF Done: -949.866131881 Eh
Zero-point correction 0.515913 Eh
Thermal correction to Energy 0.541629 Eh
Thermal correction to Enthalpy 0.542573 Eh
Thermal correction to Gibbs Free Energy 0.460580 Eh
Sum of electronic and zero-point Energies -949.350219 Eh
Sum of electronic and thermal Energies -949.324503 Eh
Sum of electronic and thermal Enthalpies -949.323559 Eh
Sum of electronic and thermal Free Energies -949.405552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 0.3318 -0.0665 0.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7038 -139.6660 -141.4096 1.0832 4.5141 -0.1171

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