GENERAL INFO

Title: 000044759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -883.829851547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1743 1.3195 3.2595 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -114.3058 -136.5102 -10.0205 0.5614 0.7407

JOB |

Energies

Energy Value Units
SCF Done: -883.829783721 Eh
Zero-point correction 0.379562 Eh
Thermal correction to Energy 0.401503 Eh
Thermal correction to Enthalpy 0.402447 Eh
Thermal correction to Gibbs Free Energy 0.326873 Eh
Sum of electronic and zero-point Energies -883.450222 Eh
Sum of electronic and thermal Energies -883.428281 Eh
Sum of electronic and thermal Enthalpies -883.427337 Eh
Sum of electronic and thermal Free Energies -883.502911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9554 -0.9548 3.4525 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5215 -115.8158 -137.1119 -9.6794 -0.1957 -2.8158

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