GENERAL INFO

Title: 000101534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.480109874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 0.7280 -0.1183 1.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2976 -103.7400 -111.9795 -5.4666 1.9261 -3.2408

JOB |

Energies

Energy Value Units
SCF Done: -803.480036465 Eh
Zero-point correction 0.311177 Eh
Thermal correction to Energy 0.329807 Eh
Thermal correction to Enthalpy 0.330751 Eh
Thermal correction to Gibbs Free Energy 0.264591 Eh
Sum of electronic and zero-point Energies -803.168859 Eh
Sum of electronic and thermal Energies -803.150229 Eh
Sum of electronic and thermal Enthalpies -803.149285 Eh
Sum of electronic and thermal Free Energies -803.215446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 -0.5113 0.0212 1.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3227 -101.6542 -112.2128 4.2963 -1.1758 -3.2007

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