GENERAL INFO

Title: 000166926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.480170224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 0.1659 -2.5866 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7191 -113.1195 -124.7296 -0.2129 -1.2647 -1.4871

JOB |

Energies

Energy Value Units
SCF Done: -902.480130356 Eh
Zero-point correction 0.344798 Eh
Thermal correction to Energy 0.365480 Eh
Thermal correction to Enthalpy 0.366424 Eh
Thermal correction to Gibbs Free Energy 0.293944 Eh
Sum of electronic and zero-point Energies -902.135332 Eh
Sum of electronic and thermal Energies -902.114650 Eh
Sum of electronic and thermal Enthalpies -902.113706 Eh
Sum of electronic and thermal Free Energies -902.186186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1972 1.0166 -2.6392 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5666 -118.7395 -124.3382 1.3175 1.8103 -1.0581

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