GENERAL INFO

Title: 000027022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -800.777633060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9617 3.6552 -2.3313 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4346 -97.2260 -109.1542 13.0332 -2.8641 2.7547

JOB |

Energies

Energy Value Units
SCF Done: -800.777623186 Eh
Zero-point correction 0.251853 Eh
Thermal correction to Energy 0.268156 Eh
Thermal correction to Enthalpy 0.269100 Eh
Thermal correction to Gibbs Free Energy 0.205631 Eh
Sum of electronic and zero-point Energies -800.525770 Eh
Sum of electronic and thermal Energies -800.509467 Eh
Sum of electronic and thermal Enthalpies -800.508523 Eh
Sum of electronic and thermal Free Energies -800.571993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0438 3.4975 2.4638 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3046 -97.8046 -109.7464 -12.3755 -2.8685 -2.7370

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