GENERAL INFO

Title: 000131148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.522044002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1261 0.5680 2.0999 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4127 -60.7153 -81.1729 -7.2065 5.6571 4.6263

JOB |

Energies

Energy Value Units
SCF Done: -610.522058547 Eh
Zero-point correction 0.221095 Eh
Thermal correction to Energy 0.235674 Eh
Thermal correction to Enthalpy 0.236618 Eh
Thermal correction to Gibbs Free Energy 0.180493 Eh
Sum of electronic and zero-point Energies -610.300963 Eh
Sum of electronic and thermal Energies -610.286385 Eh
Sum of electronic and thermal Enthalpies -610.285440 Eh
Sum of electronic and thermal Free Energies -610.341566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1181 -0.9032 -1.9874 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7667 -60.8486 -82.1441 8.0939 -6.1553 2.7356

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