GENERAL INFO

Title: 000096044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.081079749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9737 -3.1268 0.7517 4.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1954 -68.0432 -74.7780 -3.6125 2.7322 3.0640

JOB |

Energies

Energy Value Units
SCF Done: -518.081084904 Eh
Zero-point correction 0.207650 Eh
Thermal correction to Energy 0.219138 Eh
Thermal correction to Enthalpy 0.220082 Eh
Thermal correction to Gibbs Free Energy 0.169524 Eh
Sum of electronic and zero-point Energies -517.873435 Eh
Sum of electronic and thermal Energies -517.861947 Eh
Sum of electronic and thermal Enthalpies -517.861003 Eh
Sum of electronic and thermal Free Energies -517.911561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9043 3.1744 0.8210 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0432 -68.1076 -74.8297 -3.2176 -2.8850 -2.8411

Report data Creative Commons License
This HTML file Creative Commons License