GENERAL INFO

Title: 000094022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -784.798397152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9743 2.6848 -0.2700 8.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8169 -95.8870 -106.5373 -15.6714 -0.9859 0.5953

JOB |

Energies

Energy Value Units
SCF Done: -784.798383077 Eh
Zero-point correction 0.268049 Eh
Thermal correction to Energy 0.282197 Eh
Thermal correction to Enthalpy 0.283141 Eh
Thermal correction to Gibbs Free Energy 0.227371 Eh
Sum of electronic and zero-point Energies -784.530334 Eh
Sum of electronic and thermal Energies -784.516186 Eh
Sum of electronic and thermal Enthalpies -784.515242 Eh
Sum of electronic and thermal Free Energies -784.571012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0258 -2.5323 -0.2078 8.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7323 -95.0953 -106.5636 -15.2468 0.8981 -0.3991

Report data Creative Commons License
This HTML file Creative Commons License