GENERAL INFO

Title: 000056179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36674
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: -972.168435821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4364 -0.6051 0.6298 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6444 -134.5274 -118.5805 23.0078 -2.5728 -2.1354

JOB |

Energies

Energy Value Units
SCF Done: -972.168441423 Eh
Zero-point correction 0.268734 Eh
Thermal correction to Energy 0.287264 Eh
Thermal correction to Enthalpy 0.288208 Eh
Thermal correction to Gibbs Free Energy 0.220838 Eh
Sum of electronic and zero-point Energies -971.899708 Eh
Sum of electronic and thermal Energies -971.881178 Eh
Sum of electronic and thermal Enthalpies -971.880234 Eh
Sum of electronic and thermal Free Energies -971.947603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4855 0.1746 -0.6272 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2306 -139.8001 -118.6173 -18.6731 2.5434 -2.0162

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