GENERAL INFO

Title: 000074068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.503792372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9202 -4.7392 0.3811 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2516 -90.2093 -84.5641 9.3965 -8.0459 -4.9802

JOB |

Energies

Energy Value Units
SCF Done: -632.503703678 Eh
Zero-point correction 0.239187 Eh
Thermal correction to Energy 0.253065 Eh
Thermal correction to Enthalpy 0.254010 Eh
Thermal correction to Gibbs Free Energy 0.198073 Eh
Sum of electronic and zero-point Energies -632.264517 Eh
Sum of electronic and thermal Energies -632.250638 Eh
Sum of electronic and thermal Enthalpies -632.249694 Eh
Sum of electronic and thermal Free Energies -632.305630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5480 -4.9475 -0.4173 5.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4605 -92.6490 -85.3648 -9.2778 -8.0565 3.9334

Report data Creative Commons License
This HTML file Creative Commons License