GENERAL INFO

Title: 000199121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118986
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: -648.479935183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7515 -1.7165 0.0223 5.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4426 -74.7857 -85.0667 -11.6397 0.2612 -0.1245

JOB |

Energies

Energy Value Units
SCF Done: -648.479928097 Eh
Zero-point correction 0.226032 Eh
Thermal correction to Energy 0.240674 Eh
Thermal correction to Enthalpy 0.241618 Eh
Thermal correction to Gibbs Free Energy 0.182633 Eh
Sum of electronic and zero-point Energies -648.253896 Eh
Sum of electronic and thermal Energies -648.239254 Eh
Sum of electronic and thermal Enthalpies -648.238310 Eh
Sum of electronic and thermal Free Energies -648.297295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7296 1.7760 0.0145 5.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9660 -75.1045 -85.0670 12.3210 -0.0428 0.1058

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