GENERAL INFO

Title: 000039005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -921.899070641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4341 -0.5179 0.8396 1.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6033 -131.1774 -137.2239 3.5004 -2.9975 0.7949

JOB |

Energies

Energy Value Units
SCF Done: -921.899000801 Eh
Zero-point correction 0.387649 Eh
Thermal correction to Energy 0.409318 Eh
Thermal correction to Enthalpy 0.410262 Eh
Thermal correction to Gibbs Free Energy 0.333574 Eh
Sum of electronic and zero-point Energies -921.511352 Eh
Sum of electronic and thermal Energies -921.489683 Eh
Sum of electronic and thermal Enthalpies -921.488738 Eh
Sum of electronic and thermal Free Energies -921.565427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3949 0.4392 0.9444 1.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7166 -131.1512 -137.5932 2.6331 2.5946 -0.1658

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