GENERAL INFO

Title: 000052590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -972.135459272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9091 1.4142 -1.1723 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6300 -126.6652 -119.5368 -5.9852 3.0705 -3.9845

JOB |

Energies

Energy Value Units
SCF Done: -972.135431792 Eh
Zero-point correction 0.270188 Eh
Thermal correction to Energy 0.289221 Eh
Thermal correction to Enthalpy 0.290165 Eh
Thermal correction to Gibbs Free Energy 0.222530 Eh
Sum of electronic and zero-point Energies -971.865244 Eh
Sum of electronic and thermal Energies -971.846211 Eh
Sum of electronic and thermal Enthalpies -971.845267 Eh
Sum of electronic and thermal Free Energies -971.912902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 1.9006 0.1410 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1439 -121.3720 -125.6892 5.0764 -2.1377 4.6437

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