GENERAL INFO

Title: 000102688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81856
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: -632.545716327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 -0.8322 -2.6377 2.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8298 -74.7733 -83.1032 3.6478 3.7709 -5.3205

JOB |

Energies

Energy Value Units
SCF Done: -632.545704747 Eh
Zero-point correction 0.239755 Eh
Thermal correction to Energy 0.254393 Eh
Thermal correction to Enthalpy 0.255338 Eh
Thermal correction to Gibbs Free Energy 0.196036 Eh
Sum of electronic and zero-point Energies -632.305950 Eh
Sum of electronic and thermal Energies -632.291311 Eh
Sum of electronic and thermal Enthalpies -632.290367 Eh
Sum of electronic and thermal Free Energies -632.349669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 0.4378 -2.4238 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4060 -74.2658 -87.0695 1.8982 0.1162 -3.8922

Report data Creative Commons License
This HTML file Creative Commons License