GENERAL INFO

Title: 000201655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.498004145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7990 -4.2029 -0.3279 5.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6549 -111.3229 -108.5540 -14.2506 -3.1534 -2.3256

JOB |

Energies

Energy Value Units
SCF Done: -768.497983395 Eh
Zero-point correction 0.349344 Eh
Thermal correction to Energy 0.364168 Eh
Thermal correction to Enthalpy 0.365112 Eh
Thermal correction to Gibbs Free Energy 0.308442 Eh
Sum of electronic and zero-point Energies -768.148640 Eh
Sum of electronic and thermal Energies -768.133815 Eh
Sum of electronic and thermal Enthalpies -768.132871 Eh
Sum of electronic and thermal Free Energies -768.189541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7535 4.2409 -0.1984 5.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5757 -112.1520 -108.3564 -14.5609 2.8045 1.9744

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