GENERAL INFO

Title: 000056192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36646
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: -593.309522612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 -1.5763 1.0372 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7157 -72.1610 -78.0315 -5.7542 -6.5175 7.1621

JOB |

Energies

Energy Value Units
SCF Done: -593.309543360 Eh
Zero-point correction 0.211190 Eh
Thermal correction to Energy 0.224762 Eh
Thermal correction to Enthalpy 0.225706 Eh
Thermal correction to Gibbs Free Energy 0.170569 Eh
Sum of electronic and zero-point Energies -593.098353 Eh
Sum of electronic and thermal Energies -593.084782 Eh
Sum of electronic and thermal Enthalpies -593.083838 Eh
Sum of electronic and thermal Free Energies -593.138974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4572 -0.7407 0.9436 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7748 -66.5521 -79.8664 -7.2268 -2.6059 7.6790

Report data Creative Commons License
This HTML file Creative Commons License