GENERAL INFO

Title: 000044700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 2
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: -785.990677198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1291 -0.1269 1.1609 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0981 -100.7975 -98.1475 -1.1727 5.6670 1.1735

JOB |

Energies

Energy Value Units
SCF Done: -785.990648892 Eh
Zero-point correction 0.285573 Eh
Thermal correction to Energy 0.302918 Eh
Thermal correction to Enthalpy 0.303862 Eh
Thermal correction to Gibbs Free Energy 0.237935 Eh
Sum of electronic and zero-point Energies -785.705076 Eh
Sum of electronic and thermal Energies -785.687731 Eh
Sum of electronic and thermal Enthalpies -785.686787 Eh
Sum of electronic and thermal Free Energies -785.752714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 -0.6683 1.1122 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6780 -101.8115 -97.8885 -3.1202 4.9629 0.7397

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