GENERAL INFO

Title: 000132276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74804
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: -830.949896824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9715 -1.1501 -1.5183 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5653 -121.7402 -125.5138 -0.8529 -2.4412 -1.4572

JOB |

Energies

Energy Value Units
SCF Done: -830.949908044 Eh
Zero-point correction 0.409153 Eh
Thermal correction to Energy 0.430672 Eh
Thermal correction to Enthalpy 0.431616 Eh
Thermal correction to Gibbs Free Energy 0.357259 Eh
Sum of electronic and zero-point Energies -830.540755 Eh
Sum of electronic and thermal Energies -830.519236 Eh
Sum of electronic and thermal Enthalpies -830.518292 Eh
Sum of electronic and thermal Free Energies -830.592649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8564 -1.3488 1.4998 2.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0479 -121.5018 -125.2959 2.1660 -3.1518 1.3986

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