GENERAL INFO

Title: 000226651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.309825004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 -0.7667 -0.7747 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2211 -86.5285 -92.4519 -7.2636 5.4888 1.0503

JOB |

Energies

Energy Value Units
SCF Done: -632.309826969 Eh
Zero-point correction 0.225597 Eh
Thermal correction to Energy 0.238730 Eh
Thermal correction to Enthalpy 0.239675 Eh
Thermal correction to Gibbs Free Energy 0.182455 Eh
Sum of electronic and zero-point Energies -632.084230 Eh
Sum of electronic and thermal Energies -632.071097 Eh
Sum of electronic and thermal Enthalpies -632.070152 Eh
Sum of electronic and thermal Free Energies -632.127372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3098 -0.7668 0.7756 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1539 -86.5589 -92.4354 7.3102 5.3325 -1.0776

Report data Creative Commons License
This HTML file Creative Commons License