GENERAL INFO

Title: 000178925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104263
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: -632.561441413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5261 -2.3797 2.3843 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3203 -75.7360 -85.4603 -3.4896 5.5625 0.6450

JOB |

Energies

Energy Value Units
SCF Done: -632.561429297 Eh
Zero-point correction 0.239036 Eh
Thermal correction to Energy 0.253674 Eh
Thermal correction to Enthalpy 0.254618 Eh
Thermal correction to Gibbs Free Energy 0.197145 Eh
Sum of electronic and zero-point Energies -632.322393 Eh
Sum of electronic and thermal Energies -632.307755 Eh
Sum of electronic and thermal Enthalpies -632.306811 Eh
Sum of electronic and thermal Free Energies -632.364284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7720 2.0741 2.2937 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4669 -75.4364 -86.0602 -0.3226 -5.9939 -1.2129

Report data Creative Commons License
This HTML file Creative Commons License