GENERAL INFO

Title: 000081555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52913
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: -593.217881157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6271 4.7621 0.1125 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7919 -83.7102 -78.1299 -4.1920 -3.9867 -1.3169

JOB |

Energies

Energy Value Units
SCF Done: -593.217840233 Eh
Zero-point correction 0.211403 Eh
Thermal correction to Energy 0.224139 Eh
Thermal correction to Enthalpy 0.225083 Eh
Thermal correction to Gibbs Free Energy 0.170898 Eh
Sum of electronic and zero-point Energies -593.006437 Eh
Sum of electronic and thermal Energies -592.993701 Eh
Sum of electronic and thermal Enthalpies -592.992757 Eh
Sum of electronic and thermal Free Energies -593.046942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2804 -4.7961 -0.0086 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5084 -82.6911 -77.9718 5.8037 4.0478 -0.8871

Report data Creative Commons License
This HTML file Creative Commons License