GENERAL INFO

Title: 000142314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 1
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: -595.423920612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6715 0.9820 3.3059 5.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7885 -78.7369 -91.6081 5.9795 -18.2239 2.0458

JOB |

Energies

Energy Value Units
SCF Done: -595.423964281 Eh
Zero-point correction 0.239829 Eh
Thermal correction to Energy 0.253563 Eh
Thermal correction to Enthalpy 0.254507 Eh
Thermal correction to Gibbs Free Energy 0.197891 Eh
Sum of electronic and zero-point Energies -595.184135 Eh
Sum of electronic and thermal Energies -595.170402 Eh
Sum of electronic and thermal Enthalpies -595.169457 Eh
Sum of electronic and thermal Free Energies -595.226074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7403 -0.2333 -3.3663 5.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6659 -80.2131 -89.8464 -9.8613 17.6416 4.3736

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