GENERAL INFO

Title: 000115581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -802.299319657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6598 -0.0155 0.1638 1.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5305 -106.7961 -103.8398 -2.4024 2.8541 -5.9144

JOB |

Energies

Energy Value Units
SCF Done: -802.299228801 Eh
Zero-point correction 0.290040 Eh
Thermal correction to Energy 0.307156 Eh
Thermal correction to Enthalpy 0.308100 Eh
Thermal correction to Gibbs Free Energy 0.245126 Eh
Sum of electronic and zero-point Energies -802.009189 Eh
Sum of electronic and thermal Energies -801.992073 Eh
Sum of electronic and thermal Enthalpies -801.991128 Eh
Sum of electronic and thermal Free Energies -802.054103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 -0.0236 0.1004 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4643 -98.5976 -111.4114 -2.6690 0.1570 -0.0610

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