GENERAL INFO

Title: 000284556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -803.019463408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6438 1.2530 -0.1266 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4697 -97.2134 -109.7934 -5.9283 -1.0151 6.8337

JOB |

Energies

Energy Value Units
SCF Done: -803.019451722 Eh
Zero-point correction 0.283749 Eh
Thermal correction to Energy 0.300314 Eh
Thermal correction to Enthalpy 0.301259 Eh
Thermal correction to Gibbs Free Energy 0.237224 Eh
Sum of electronic and zero-point Energies -802.735703 Eh
Sum of electronic and thermal Energies -802.719137 Eh
Sum of electronic and thermal Enthalpies -802.718193 Eh
Sum of electronic and thermal Free Energies -802.782227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6264 1.3003 -0.1507 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2966 -97.5990 -109.4010 -5.6128 -1.8361 7.2015

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