GENERAL INFO

Title: 000030461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -686.653433012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2006 -1.0522 -1.6607 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8354 -89.9146 -92.4428 10.3208 -0.0033 -0.8142

JOB |

Energies

Energy Value Units
SCF Done: -686.653422889 Eh
Zero-point correction 0.235740 Eh
Thermal correction to Energy 0.250096 Eh
Thermal correction to Enthalpy 0.251040 Eh
Thermal correction to Gibbs Free Energy 0.194189 Eh
Sum of electronic and zero-point Energies -686.417683 Eh
Sum of electronic and thermal Energies -686.403327 Eh
Sum of electronic and thermal Enthalpies -686.402383 Eh
Sum of electronic and thermal Free Energies -686.459234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 1.0564 1.6752 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4851 -89.9230 -92.6151 -10.0662 0.5760 -0.9632

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