GENERAL INFO

Title: 000021773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -786.215744970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5540 -2.7533 -1.4210 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2047 -93.7158 -98.7444 11.9878 3.4998 4.2096

JOB |

Energies

Energy Value Units
SCF Done: -786.215721498 Eh
Zero-point correction 0.299141 Eh
Thermal correction to Energy 0.316683 Eh
Thermal correction to Enthalpy 0.317628 Eh
Thermal correction to Gibbs Free Energy 0.253084 Eh
Sum of electronic and zero-point Energies -785.916580 Eh
Sum of electronic and thermal Energies -785.899038 Eh
Sum of electronic and thermal Enthalpies -785.898094 Eh
Sum of electronic and thermal Free Energies -785.962637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5817 -2.9250 -0.9780 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3067 -93.5649 -97.2374 -9.9062 -6.4544 5.0122

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