GENERAL INFO

Title: 000053586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -935.287843952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -1.4013 4.6786 5.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2386 -101.6778 -110.5826 -5.9424 -9.0842 -1.6185

JOB |

Energies

Energy Value Units
SCF Done: -935.287824989 Eh
Zero-point correction 0.285873 Eh
Thermal correction to Energy 0.304692 Eh
Thermal correction to Enthalpy 0.305636 Eh
Thermal correction to Gibbs Free Energy 0.235285 Eh
Sum of electronic and zero-point Energies -935.001952 Eh
Sum of electronic and thermal Energies -934.983133 Eh
Sum of electronic and thermal Enthalpies -934.982189 Eh
Sum of electronic and thermal Free Energies -935.052540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6739 2.5520 -4.2346 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3786 -101.6130 -110.3762 3.5196 9.3450 0.9633

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