GENERAL INFO

Title: 000039003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.393706578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4073 3.3680 -0.0838 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9504 -103.3104 -123.9895 4.4317 1.8633 2.9088

JOB |

Energies

Energy Value Units
SCF Done: -843.393703406 Eh
Zero-point correction 0.331940 Eh
Thermal correction to Energy 0.350766 Eh
Thermal correction to Enthalpy 0.351710 Eh
Thermal correction to Gibbs Free Energy 0.283405 Eh
Sum of electronic and zero-point Energies -843.061763 Eh
Sum of electronic and thermal Energies -843.042937 Eh
Sum of electronic and thermal Enthalpies -843.041993 Eh
Sum of electronic and thermal Free Energies -843.110298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5878 -3.2822 0.1926 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6091 -103.7501 -124.2122 -4.7276 -1.3855 2.2629

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