GENERAL INFO

Title: 000115007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -830.940010935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 -1.9539 -0.9827 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5571 -121.4961 -125.3853 7.5541 0.1304 -0.6877

JOB |

Energies

Energy Value Units
SCF Done: -830.939969940 Eh
Zero-point correction 0.411685 Eh
Thermal correction to Energy 0.432237 Eh
Thermal correction to Enthalpy 0.433181 Eh
Thermal correction to Gibbs Free Energy 0.361278 Eh
Sum of electronic and zero-point Energies -830.528285 Eh
Sum of electronic and thermal Energies -830.507733 Eh
Sum of electronic and thermal Enthalpies -830.506789 Eh
Sum of electronic and thermal Free Energies -830.578692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 -1.9702 0.9580 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9549 -121.0710 -125.4217 -8.3552 0.6683 0.6234

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