GENERAL INFO

Title: 000209953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.079992983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2372 -2.7674 0.3887 5.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1739 -127.3981 -126.8336 9.2835 -3.1249 -4.2114

JOB |

Energies

Energy Value Units
SCF Done: -906.079927910 Eh
Zero-point correction 0.414855 Eh
Thermal correction to Energy 0.436643 Eh
Thermal correction to Enthalpy 0.437588 Eh
Thermal correction to Gibbs Free Energy 0.359229 Eh
Sum of electronic and zero-point Energies -905.665073 Eh
Sum of electronic and thermal Energies -905.643284 Eh
Sum of electronic and thermal Enthalpies -905.642340 Eh
Sum of electronic and thermal Free Energies -905.720699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9115 0.1496 0.5190 5.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6147 -119.0073 -128.9233 1.3572 -0.0990 3.2234

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