GENERAL INFO

Title: 000218524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO
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: -828.609735469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1751 -0.6244 -3.4176 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6226 -122.9536 -120.5035 1.1019 3.2601 5.0085

JOB |

Energies

Energy Value Units
SCF Done: -828.609733561 Eh
Zero-point correction 0.365526 Eh
Thermal correction to Energy 0.385846 Eh
Thermal correction to Enthalpy 0.386790 Eh
Thermal correction to Gibbs Free Energy 0.313618 Eh
Sum of electronic and zero-point Energies -828.244207 Eh
Sum of electronic and thermal Energies -828.223887 Eh
Sum of electronic and thermal Enthalpies -828.222943 Eh
Sum of electronic and thermal Free Energies -828.296115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -0.6630 -3.4103 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5505 -122.7848 -120.8920 1.1698 2.3528 5.1105

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