GENERAL INFO

Title: 000182573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -751.227999989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4225 -0.5007 -0.4499 0.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0746 -113.2581 -106.6170 0.5117 -2.9113 1.2921

JOB |

Energies

Energy Value Units
SCF Done: -751.227982568 Eh
Zero-point correction 0.332323 Eh
Thermal correction to Energy 0.349182 Eh
Thermal correction to Enthalpy 0.350126 Eh
Thermal correction to Gibbs Free Energy 0.288800 Eh
Sum of electronic and zero-point Energies -750.895659 Eh
Sum of electronic and thermal Energies -750.878801 Eh
Sum of electronic and thermal Enthalpies -750.877857 Eh
Sum of electronic and thermal Free Energies -750.939182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4001 0.5280 0.4393 0.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3970 -105.9930 -113.4695 -3.9427 1.1138 0.4012

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