GENERAL INFO

Title: 000290840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.725419759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 -3.6748 -1.1119 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1617 -107.3522 -101.6207 -13.3095 -4.5269 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -800.725436313 Eh
Zero-point correction 0.251698 Eh
Thermal correction to Energy 0.267456 Eh
Thermal correction to Enthalpy 0.268401 Eh
Thermal correction to Gibbs Free Energy 0.206851 Eh
Sum of electronic and zero-point Energies -800.473739 Eh
Sum of electronic and thermal Energies -800.457980 Eh
Sum of electronic and thermal Enthalpies -800.457036 Eh
Sum of electronic and thermal Free Energies -800.518585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4337 3.9329 -0.4464 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6564 -101.6412 -102.6948 13.0041 -1.2958 2.4660

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