GENERAL INFO

Title: 000058231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35492
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: -903.675820835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 -1.4796 0.5063 1.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7215 -118.1524 -121.7144 -10.9880 -5.6095 3.6246

JOB |

Energies

Energy Value Units
SCF Done: -903.675817120 Eh
Zero-point correction 0.369307 Eh
Thermal correction to Energy 0.388981 Eh
Thermal correction to Enthalpy 0.389925 Eh
Thermal correction to Gibbs Free Energy 0.318142 Eh
Sum of electronic and zero-point Energies -903.306510 Eh
Sum of electronic and thermal Energies -903.286836 Eh
Sum of electronic and thermal Enthalpies -903.285892 Eh
Sum of electronic and thermal Free Energies -903.357675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0683 1.3563 -0.7958 1.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7554 -117.1717 -123.0504 11.5147 3.5154 2.5926

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