GENERAL INFO

Title: 000042154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -710.811558943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 -1.1742 0.9805 2.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4213 -98.5888 -99.6374 -3.7510 3.2296 -1.4355

JOB |

Energies

Energy Value Units
SCF Done: -710.811521491 Eh
Zero-point correction 0.281858 Eh
Thermal correction to Energy 0.298077 Eh
Thermal correction to Enthalpy 0.299022 Eh
Thermal correction to Gibbs Free Energy 0.234475 Eh
Sum of electronic and zero-point Energies -710.529664 Eh
Sum of electronic and thermal Energies -710.513444 Eh
Sum of electronic and thermal Enthalpies -710.512500 Eh
Sum of electronic and thermal Free Energies -710.577047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7658 -1.5234 -0.0781 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6184 -97.6482 -100.6474 4.7613 0.1438 -0.1655

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