GENERAL INFO

Title: 000284052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.411539009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -3.2438 0.0873 3.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2311 -141.9424 -118.1557 -0.7809 -0.2103 -3.4570

JOB |

Energies

Energy Value Units
SCF Done: -865.411530978 Eh
Zero-point correction 0.350021 Eh
Thermal correction to Energy 0.368815 Eh
Thermal correction to Enthalpy 0.369759 Eh
Thermal correction to Gibbs Free Energy 0.302256 Eh
Sum of electronic and zero-point Energies -865.061510 Eh
Sum of electronic and thermal Energies -865.042716 Eh
Sum of electronic and thermal Enthalpies -865.041772 Eh
Sum of electronic and thermal Free Energies -865.109275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -3.2429 0.1142 3.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2196 -141.8161 -118.1019 -0.5352 -0.1538 -3.2540

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