GENERAL INFO

Title: 000050183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.689355122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3911 0.5795 -0.7057 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3860 -124.6081 -124.4589 2.5201 3.4725 -4.3500

JOB |

Energies

Energy Value Units
SCF Done: -903.689335654 Eh
Zero-point correction 0.368164 Eh
Thermal correction to Energy 0.389394 Eh
Thermal correction to Enthalpy 0.390338 Eh
Thermal correction to Gibbs Free Energy 0.315974 Eh
Sum of electronic and zero-point Energies -903.321171 Eh
Sum of electronic and thermal Energies -903.299941 Eh
Sum of electronic and thermal Enthalpies -903.298997 Eh
Sum of electronic and thermal Free Energies -903.373362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3970 0.7926 0.4106 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3518 -122.2402 -127.0156 -0.6387 2.3971 3.8200

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