GENERAL INFO

Title: 000257840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161532
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: -788.151651087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7564 -3.3669 1.0752 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7984 -104.1765 -111.0159 18.9259 -7.7445 -4.0944

JOB |

Energies

Energy Value Units
SCF Done: -788.151581827 Eh
Zero-point correction 0.315297 Eh
Thermal correction to Energy 0.332624 Eh
Thermal correction to Enthalpy 0.333569 Eh
Thermal correction to Gibbs Free Energy 0.264144 Eh
Sum of electronic and zero-point Energies -787.836285 Eh
Sum of electronic and thermal Energies -787.818957 Eh
Sum of electronic and thermal Enthalpies -787.818013 Eh
Sum of electronic and thermal Free Energies -787.887438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7086 3.5008 0.5517 3.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0621 -103.4976 -112.2716 19.7049 4.7371 2.4308

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