GENERAL INFO

Title: 000098020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -802.046761135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7344 -3.0410 1.2300 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7582 -113.1007 -109.2893 4.2249 3.7968 -4.2594

JOB |

Energies

Energy Value Units
SCF Done: -802.046754794 Eh
Zero-point correction 0.276908 Eh
Thermal correction to Energy 0.291871 Eh
Thermal correction to Enthalpy 0.292815 Eh
Thermal correction to Gibbs Free Energy 0.233930 Eh
Sum of electronic and zero-point Energies -801.769847 Eh
Sum of electronic and thermal Energies -801.754884 Eh
Sum of electronic and thermal Enthalpies -801.753940 Eh
Sum of electronic and thermal Free Energies -801.812825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6281 -3.1282 -1.0582 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3828 -112.9322 -109.7460 -3.2670 3.9871 4.6128

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