GENERAL INFO

Title: 000237396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.043218273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 6.5017 0.1130 6.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0231 -75.7271 -80.0485 6.0475 -0.3190 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -555.043223481 Eh
Zero-point correction 0.192163 Eh
Thermal correction to Energy 0.203689 Eh
Thermal correction to Enthalpy 0.204633 Eh
Thermal correction to Gibbs Free Energy 0.154573 Eh
Sum of electronic and zero-point Energies -554.851061 Eh
Sum of electronic and thermal Energies -554.839534 Eh
Sum of electronic and thermal Enthalpies -554.838590 Eh
Sum of electronic and thermal Free Energies -554.888651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3709 -6.4992 -0.0003 6.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9663 -76.0553 -80.0564 5.2227 0.0011 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License