GENERAL INFO

Title: 000292099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.957165657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9208 -3.4280 1.9900 4.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7989 -114.8023 -101.2241 -16.2633 9.7464 7.5823

JOB |

Energies

Energy Value Units
SCF Done: -785.957158548 Eh
Zero-point correction 0.286671 Eh
Thermal correction to Energy 0.303413 Eh
Thermal correction to Enthalpy 0.304357 Eh
Thermal correction to Gibbs Free Energy 0.241217 Eh
Sum of electronic and zero-point Energies -785.670487 Eh
Sum of electronic and thermal Energies -785.653746 Eh
Sum of electronic and thermal Enthalpies -785.652802 Eh
Sum of electronic and thermal Free Energies -785.715941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 -2.8980 2.6997 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0588 -110.7678 -105.0501 -13.0506 12.5604 9.6818

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