GENERAL INFO

Title: 000198974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119100
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.110772683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5089 -2.3722 -1.5126 3.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7729 -136.9027 -128.7001 5.4563 -1.0123 0.1600

JOB |

Energies

Energy Value Units
SCF Done: -923.110789792 Eh
Zero-point correction 0.409304 Eh
Thermal correction to Energy 0.431025 Eh
Thermal correction to Enthalpy 0.431970 Eh
Thermal correction to Gibbs Free Energy 0.359339 Eh
Sum of electronic and zero-point Energies -922.701486 Eh
Sum of electronic and thermal Energies -922.679764 Eh
Sum of electronic and thermal Enthalpies -922.678820 Eh
Sum of electronic and thermal Free Energies -922.751451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4427 -2.4542 -1.4456 3.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8586 -137.0440 -128.7001 4.5303 -1.5530 0.4417

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