GENERAL INFO

Title: 000068061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1010.13548950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5462 -3.3201 1.1391 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2160 -121.6185 -122.1886 6.1941 -4.3629 10.5353

JOB |

Energies

Energy Value Units
SCF Done: -1010.13551480 Eh
Zero-point correction 0.274228 Eh
Thermal correction to Energy 0.294245 Eh
Thermal correction to Enthalpy 0.295189 Eh
Thermal correction to Gibbs Free Energy 0.226191 Eh
Sum of electronic and zero-point Energies -1009.861287 Eh
Sum of electronic and thermal Energies -1009.841270 Eh
Sum of electronic and thermal Enthalpies -1009.840326 Eh
Sum of electronic and thermal Free Energies -1009.909324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 -3.1356 1.2812 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7907 -120.1979 -123.0445 7.7986 -5.1678 10.3012

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