GENERAL INFO

Title: 000096127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.758814179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4605 0.7543 -0.4277 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1925 -93.9997 -98.7044 -6.9087 7.1819 10.2202

JOB |

Energies

Energy Value Units
SCF Done: -745.758823430 Eh
Zero-point correction 0.249191 Eh
Thermal correction to Energy 0.265342 Eh
Thermal correction to Enthalpy 0.266287 Eh
Thermal correction to Gibbs Free Energy 0.203376 Eh
Sum of electronic and zero-point Energies -745.509633 Eh
Sum of electronic and thermal Energies -745.493481 Eh
Sum of electronic and thermal Enthalpies -745.492537 Eh
Sum of electronic and thermal Free Energies -745.555447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3854 -0.9055 -0.5472 2.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9472 -98.8032 -95.5300 -6.5967 -3.9091 -11.3248

Report data Creative Commons License
This HTML file Creative Commons License