GENERAL INFO

Title: 000068433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1086.26099394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5589 -6.1377 0.6960 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0722 -123.2075 -135.3072 1.3687 1.7003 -0.7386

JOB |

Energies

Energy Value Units
SCF Done: -1086.26101630 Eh
Zero-point correction 0.287177 Eh
Thermal correction to Energy 0.307858 Eh
Thermal correction to Enthalpy 0.308802 Eh
Thermal correction to Gibbs Free Energy 0.237565 Eh
Sum of electronic and zero-point Energies -1085.973840 Eh
Sum of electronic and thermal Energies -1085.953158 Eh
Sum of electronic and thermal Enthalpies -1085.952214 Eh
Sum of electronic and thermal Free Energies -1086.023451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 -6.1883 0.8047 6.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6779 -123.2792 -134.5852 1.7182 3.6488 -2.0981

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