GENERAL INFO

Title: 000167838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.612192166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0722 -0.4790 -0.2199 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6111 -117.0167 -126.9356 -11.3629 -4.0221 -2.0632

JOB |

Energies

Energy Value Units
SCF Done: -866.612172362 Eh
Zero-point correction 0.373458 Eh
Thermal correction to Energy 0.392596 Eh
Thermal correction to Enthalpy 0.393540 Eh
Thermal correction to Gibbs Free Energy 0.323099 Eh
Sum of electronic and zero-point Energies -866.238715 Eh
Sum of electronic and thermal Energies -866.219577 Eh
Sum of electronic and thermal Enthalpies -866.218633 Eh
Sum of electronic and thermal Free Energies -866.289073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0767 -0.4647 0.2290 1.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4757 -117.3887 -126.7438 11.4165 -4.0567 2.0711

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