GENERAL INFO

Title: 000104560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -648.568635791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 2.9941 2.3406 4.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2855 -76.4782 -89.2565 4.4438 -3.3406 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -648.568653263 Eh
Zero-point correction 0.228770 Eh
Thermal correction to Energy 0.243373 Eh
Thermal correction to Enthalpy 0.244317 Eh
Thermal correction to Gibbs Free Energy 0.186099 Eh
Sum of electronic and zero-point Energies -648.339884 Eh
Sum of electronic and thermal Energies -648.325281 Eh
Sum of electronic and thermal Enthalpies -648.324336 Eh
Sum of electronic and thermal Free Energies -648.382554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 -2.9846 -2.4083 4.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0115 -75.9358 -89.5818 -4.3097 3.7453 0.1479

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