GENERAL INFO

Title: 000146447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.572923777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2906 1.2229 -0.4647 1.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6465 -45.2095 -55.4571 -1.3133 3.7806 1.0693

JOB |

Energies

Energy Value Units
SCF Done: -401.572941062 Eh
Zero-point correction 0.147756 Eh
Thermal correction to Energy 0.155447 Eh
Thermal correction to Enthalpy 0.156391 Eh
Thermal correction to Gibbs Free Energy 0.115618 Eh
Sum of electronic and zero-point Energies -401.425185 Eh
Sum of electronic and thermal Energies -401.417494 Eh
Sum of electronic and thermal Enthalpies -401.416550 Eh
Sum of electronic and thermal Free Energies -401.457323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 1.2244 -0.4965 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8382 -45.4644 -55.0123 -2.0675 3.6160 0.8601

Report data Creative Commons License
This HTML file Creative Commons License