GENERAL INFO

Title: 000004076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -708.822024286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 2.2498 -0.8130 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8998 -77.2210 -93.2153 -2.9224 -15.6650 2.6189

JOB |

Energies

Energy Value Units
SCF Done: -708.821971982 Eh
Zero-point correction 0.264310 Eh
Thermal correction to Energy 0.281603 Eh
Thermal correction to Enthalpy 0.282547 Eh
Thermal correction to Gibbs Free Energy 0.218509 Eh
Sum of electronic and zero-point Energies -708.557662 Eh
Sum of electronic and thermal Energies -708.540369 Eh
Sum of electronic and thermal Enthalpies -708.539425 Eh
Sum of electronic and thermal Free Energies -708.603463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 2.2430 0.8076 2.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3443 -77.6287 -95.4811 3.2487 -15.2120 -1.5799

Report data Creative Commons License
This HTML file Creative Commons License