GENERAL INFO

Title: 000266155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4
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: -861.320801239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -0.3671 -0.1830 0.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6723 -112.5490 -107.3189 21.8729 -10.4115 -7.1047

JOB |

Energies

Energy Value Units
SCF Done: -861.320797665 Eh
Zero-point correction 0.304095 Eh
Thermal correction to Energy 0.323742 Eh
Thermal correction to Enthalpy 0.324686 Eh
Thermal correction to Gibbs Free Energy 0.253997 Eh
Sum of electronic and zero-point Energies -861.016702 Eh
Sum of electronic and thermal Energies -860.997056 Eh
Sum of electronic and thermal Enthalpies -860.996111 Eh
Sum of electronic and thermal Free Energies -861.066801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 0.3516 -0.2158 0.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6470 -111.7235 -108.3078 22.6266 8.5033 7.7438

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