GENERAL INFO

Title: 000155965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94728
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: -593.281002792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3063 -1.6262 -1.7746 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3698 -59.7563 -81.7557 4.3967 -6.3431 -4.0036

JOB |

Energies

Energy Value Units
SCF Done: -593.280990095 Eh
Zero-point correction 0.210363 Eh
Thermal correction to Energy 0.223202 Eh
Thermal correction to Enthalpy 0.224147 Eh
Thermal correction to Gibbs Free Energy 0.170146 Eh
Sum of electronic and zero-point Energies -593.070627 Eh
Sum of electronic and thermal Energies -593.057788 Eh
Sum of electronic and thermal Enthalpies -593.056844 Eh
Sum of electronic and thermal Free Energies -593.110844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3080 -1.6584 1.7403 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5673 -59.6039 -82.0691 -4.9830 -6.3929 3.3042

Report data Creative Commons License
This HTML file Creative Commons License