GENERAL INFO

Title: 000210512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.688607963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0235 -1.1740 0.8819 11.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1517 -101.0354 -132.1168 14.3198 -2.6001 -3.1969

JOB |

Energies

Energy Value Units
SCF Done: -946.688532087 Eh
Zero-point correction 0.462422 Eh
Thermal correction to Energy 0.486570 Eh
Thermal correction to Enthalpy 0.487514 Eh
Thermal correction to Gibbs Free Energy 0.404420 Eh
Sum of electronic and zero-point Energies -946.226110 Eh
Sum of electronic and thermal Energies -946.201962 Eh
Sum of electronic and thermal Enthalpies -946.201018 Eh
Sum of electronic and thermal Free Energies -946.284112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2174 -2.8986 -1.0960 11.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9735 -94.8976 -131.9906 -18.3960 -2.8906 4.0039

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