GENERAL INFO

Title: 000152696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.544509452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1593 -8.7516 3.2503 9.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
169.6684 -107.4897 -114.4308 0.2071 -7.7837 -3.0464

JOB |

Energies

Energy Value Units
SCF Done: -922.544523612 Eh
Zero-point correction 0.413667 Eh
Thermal correction to Energy 0.435878 Eh
Thermal correction to Enthalpy 0.436822 Eh
Thermal correction to Gibbs Free Energy 0.362303 Eh
Sum of electronic and zero-point Energies -922.130856 Eh
Sum of electronic and thermal Energies -922.108646 Eh
Sum of electronic and thermal Enthalpies -922.107702 Eh
Sum of electronic and thermal Free Energies -922.182220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -8.3510 -0.0539 8.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
169.8732 -108.2232 -115.7197 0.2313 -1.1939 -0.0590

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