GENERAL INFO

Title: 000216212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.353507516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5873 5.2143 4.0463 9.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4372 -119.1924 -117.2639 -3.7932 -7.7355 -1.3791

JOB |

Energies

Energy Value Units
SCF Done: -973.353467621 Eh
Zero-point correction 0.293888 Eh
Thermal correction to Energy 0.312202 Eh
Thermal correction to Enthalpy 0.313146 Eh
Thermal correction to Gibbs Free Energy 0.244185 Eh
Sum of electronic and zero-point Energies -973.059580 Eh
Sum of electronic and thermal Energies -973.041266 Eh
Sum of electronic and thermal Enthalpies -973.040322 Eh
Sum of electronic and thermal Free Energies -973.109283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4970 -6.6853 0.2268 9.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7124 -119.2893 -116.9172 -8.7141 5.0876 0.8424

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