GENERAL INFO

Title: 000088218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.298515133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 -0.3941 0.8350 1.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5427 -92.4921 -111.9214 7.9470 -1.7012 7.6627

JOB |

Energies

Energy Value Units
SCF Done: -861.298502022 Eh
Zero-point correction 0.300839 Eh
Thermal correction to Energy 0.321288 Eh
Thermal correction to Enthalpy 0.322232 Eh
Thermal correction to Gibbs Free Energy 0.250880 Eh
Sum of electronic and zero-point Energies -860.997663 Eh
Sum of electronic and thermal Energies -860.977214 Eh
Sum of electronic and thermal Enthalpies -860.976270 Eh
Sum of electronic and thermal Free Energies -861.047622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 -0.4176 0.8321 1.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9921 -92.6862 -112.2209 8.3262 -1.6982 7.2185

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