GENERAL INFO

Title: 000099416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3
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: -895.611282909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 3.5338 0.7507 4.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9802 -104.4439 -116.4895 -18.7515 -4.1225 2.5655

JOB |

Energies

Energy Value Units
SCF Done: -895.611295889 Eh
Zero-point correction 0.309409 Eh
Thermal correction to Energy 0.329304 Eh
Thermal correction to Enthalpy 0.330249 Eh
Thermal correction to Gibbs Free Energy 0.259235 Eh
Sum of electronic and zero-point Energies -895.301887 Eh
Sum of electronic and thermal Energies -895.281991 Eh
Sum of electronic and thermal Enthalpies -895.281047 Eh
Sum of electronic and thermal Free Energies -895.352061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2778 -3.5001 -0.2190 4.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3731 -103.5236 -116.9685 20.1515 0.8452 0.7521

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