GENERAL INFO

Title: 000051019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 5
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: -936.439141071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8268 0.7937 3.8641 4.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8318 -108.0571 -115.2052 9.3260 19.5731 -13.1118

JOB |

Energies

Energy Value Units
SCF Done: -936.439122371 Eh
Zero-point correction 0.307843 Eh
Thermal correction to Energy 0.328111 Eh
Thermal correction to Enthalpy 0.329055 Eh
Thermal correction to Gibbs Free Energy 0.255323 Eh
Sum of electronic and zero-point Energies -936.131279 Eh
Sum of electronic and thermal Energies -936.111012 Eh
Sum of electronic and thermal Enthalpies -936.110068 Eh
Sum of electronic and thermal Free Energies -936.183799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6178 -3.7612 1.5989 4.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0636 -134.1115 -95.2020 13.7257 -0.4615 3.1058

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