GENERAL INFO

Title: 000005023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -822.838053753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9674 0.9467 -0.4530 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2269 -110.4720 -113.5553 5.7324 3.4016 -1.9828

JOB |

Energies

Energy Value Units
SCF Done: -822.838084626 Eh
Zero-point correction 0.272910 Eh
Thermal correction to Energy 0.287883 Eh
Thermal correction to Enthalpy 0.288827 Eh
Thermal correction to Gibbs Free Energy 0.231929 Eh
Sum of electronic and zero-point Energies -822.565175 Eh
Sum of electronic and thermal Energies -822.550201 Eh
Sum of electronic and thermal Enthalpies -822.549257 Eh
Sum of electronic and thermal Free Energies -822.606155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9234 -1.0298 -0.4590 2.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7438 -109.9617 -113.5974 6.9958 -3.3179 1.8597

Report data Creative Commons License
This HTML file Creative Commons License