GENERAL INFO

Title: 000226270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.125127320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2863 -3.6752 1.6384 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9151 -114.1721 -114.7772 6.5795 -7.6862 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -788.125150951 Eh
Zero-point correction 0.315530 Eh
Thermal correction to Energy 0.333476 Eh
Thermal correction to Enthalpy 0.334421 Eh
Thermal correction to Gibbs Free Energy 0.268538 Eh
Sum of electronic and zero-point Energies -787.809621 Eh
Sum of electronic and thermal Energies -787.791675 Eh
Sum of electronic and thermal Enthalpies -787.790730 Eh
Sum of electronic and thermal Free Energies -787.856613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1503 4.1880 0.2592 6.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2255 -114.4960 -114.9063 8.6808 3.5798 0.4701

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