GENERAL INFO

Title: 000248152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150743
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: -800.712611705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 2.1344 2.1761 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2874 -102.5987 -99.8815 0.0188 -7.7417 1.4742

JOB |

Energies

Energy Value Units
SCF Done: -800.712617710 Eh
Zero-point correction 0.251189 Eh
Thermal correction to Energy 0.266975 Eh
Thermal correction to Enthalpy 0.267919 Eh
Thermal correction to Gibbs Free Energy 0.205624 Eh
Sum of electronic and zero-point Energies -800.461429 Eh
Sum of electronic and thermal Energies -800.445643 Eh
Sum of electronic and thermal Enthalpies -800.444699 Eh
Sum of electronic and thermal Free Energies -800.506993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3741 2.1517 2.1453 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5627 -102.5498 -99.6689 -0.1762 -7.8761 1.6084

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