GENERAL INFO

Title: 000220563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.486781575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -3.9917 -0.8627 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9527 -89.3332 -84.3230 9.2961 1.0464 0.4526

JOB |

Energies

Energy Value Units
SCF Done: -648.486762048 Eh
Zero-point correction 0.228009 Eh
Thermal correction to Energy 0.242016 Eh
Thermal correction to Enthalpy 0.242960 Eh
Thermal correction to Gibbs Free Energy 0.185108 Eh
Sum of electronic and zero-point Energies -648.258753 Eh
Sum of electronic and thermal Energies -648.244746 Eh
Sum of electronic and thermal Enthalpies -648.243802 Eh
Sum of electronic and thermal Free Energies -648.301654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 -4.0451 -0.7202 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4438 -88.2621 -84.3595 10.4647 0.8801 0.7674

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