GENERAL INFO

Title: 000050828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32695
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: -883.817031588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8940 1.8023 0.7082 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2704 -118.2050 -128.4347 -4.2080 -1.2958 1.3834

JOB |

Energies

Energy Value Units
SCF Done: -883.817013067 Eh
Zero-point correction 0.382689 Eh
Thermal correction to Energy 0.403405 Eh
Thermal correction to Enthalpy 0.404349 Eh
Thermal correction to Gibbs Free Energy 0.330740 Eh
Sum of electronic and zero-point Energies -883.434324 Eh
Sum of electronic and thermal Energies -883.413609 Eh
Sum of electronic and thermal Enthalpies -883.412664 Eh
Sum of electronic and thermal Free Energies -883.486273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9193 -1.7801 0.7321 2.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5960 -118.5881 -128.4380 -3.6882 0.7356 -1.4487

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