GENERAL INFO

Title: 000003787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1710
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: -632.512393142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 2.5269 2.1662 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7392 -83.7660 -82.1580 -6.8623 -6.3358 5.7936

JOB |

Energies

Energy Value Units
SCF Done: -632.512394428 Eh
Zero-point correction 0.239081 Eh
Thermal correction to Energy 0.253598 Eh
Thermal correction to Enthalpy 0.254542 Eh
Thermal correction to Gibbs Free Energy 0.195454 Eh
Sum of electronic and zero-point Energies -632.273313 Eh
Sum of electronic and thermal Energies -632.258796 Eh
Sum of electronic and thermal Enthalpies -632.257852 Eh
Sum of electronic and thermal Free Energies -632.316940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4376 2.5122 -2.1939 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2737 -84.0756 -82.4723 6.4160 -6.0399 -5.4581

Report data Creative Commons License
This HTML file Creative Commons License