GENERAL INFO

Title: 000099425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.566484067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2916 4.5614 -0.0041 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4325 -75.0245 -87.2738 2.6228 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -632.566482388 Eh
Zero-point correction 0.239505 Eh
Thermal correction to Energy 0.253220 Eh
Thermal correction to Enthalpy 0.254164 Eh
Thermal correction to Gibbs Free Energy 0.198433 Eh
Sum of electronic and zero-point Energies -632.326978 Eh
Sum of electronic and thermal Energies -632.313263 Eh
Sum of electronic and thermal Enthalpies -632.312319 Eh
Sum of electronic and thermal Free Energies -632.368049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2788 -4.5650 -0.0007 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9360 -75.3287 -87.2737 -1.6680 -0.0039 0.0161

Report data Creative Commons License
This HTML file Creative Commons License