GENERAL INFO

Title: 000089896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.327469641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3500 -2.1474 -0.0090 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2694 -67.8330 -80.3593 17.8770 0.0267 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -593.327433363 Eh
Zero-point correction 0.209866 Eh
Thermal correction to Energy 0.223057 Eh
Thermal correction to Enthalpy 0.224001 Eh
Thermal correction to Gibbs Free Energy 0.170411 Eh
Sum of electronic and zero-point Energies -593.117567 Eh
Sum of electronic and thermal Energies -593.104377 Eh
Sum of electronic and thermal Enthalpies -593.103432 Eh
Sum of electronic and thermal Free Energies -593.157022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2700 -2.1589 0.0089 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9274 -69.1333 -80.3587 -18.0360 0.0286 0.0047

Report data Creative Commons License
This HTML file Creative Commons License