GENERAL INFO

Title: 000051590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.813412691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3517 1.4487 2.6712 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5415 -123.2759 -120.1304 -9.5659 -6.4706 -3.7437

JOB |

Energies

Energy Value Units
SCF Done: -845.813108697 Eh
Zero-point correction 0.380169 Eh
Thermal correction to Energy 0.397644 Eh
Thermal correction to Enthalpy 0.398588 Eh
Thermal correction to Gibbs Free Energy 0.334759 Eh
Sum of electronic and zero-point Energies -845.432939 Eh
Sum of electronic and thermal Energies -845.415464 Eh
Sum of electronic and thermal Enthalpies -845.414520 Eh
Sum of electronic and thermal Free Energies -845.478350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 -1.2709 2.7735 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2632 -122.8672 -120.7014 -9.2913 7.5586 4.0269

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