GENERAL INFO

Title: 000236812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.686088193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 0.8980 -0.6038 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8043 -119.0042 -109.5520 -12.4522 5.7677 4.9906

JOB |

Energies

Energy Value Units
SCF Done: -903.686113039 Eh
Zero-point correction 0.368884 Eh
Thermal correction to Energy 0.389864 Eh
Thermal correction to Enthalpy 0.390808 Eh
Thermal correction to Gibbs Free Energy 0.316843 Eh
Sum of electronic and zero-point Energies -903.317229 Eh
Sum of electronic and thermal Energies -903.296249 Eh
Sum of electronic and thermal Enthalpies -903.295305 Eh
Sum of electronic and thermal Free Energies -903.369270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7597 -0.8034 0.6088 2.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8727 -120.8311 -109.2485 13.3813 -4.7018 4.9592

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