GENERAL INFO

Title: 000205534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H37N2O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.487021387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2456 -5.2668 -3.0808 19.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7648 -107.9788 -128.3398 4.3798 10.1968 0.9718

JOB |

Energies

Energy Value Units
SCF Done: -966.486925533 Eh
Zero-point correction 0.528329 Eh
Thermal correction to Energy 0.556949 Eh
Thermal correction to Enthalpy 0.557893 Eh
Thermal correction to Gibbs Free Energy 0.465485 Eh
Sum of electronic and zero-point Energies -965.958597 Eh
Sum of electronic and thermal Energies -965.929977 Eh
Sum of electronic and thermal Enthalpies -965.929033 Eh
Sum of electronic and thermal Free Energies -966.021440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8627 -4.8678 -0.7989 19.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7123 -109.0712 -129.2182 2.8094 1.8065 -2.8229

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