GENERAL INFO

Title: 000194792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121729
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: -1086.36101608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6907 -3.6569 2.0359 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6943 -143.0223 -131.0335 -1.3671 10.3044 5.3924

JOB |

Energies

Energy Value Units
SCF Done: -1086.36092320 Eh
Zero-point correction 0.286911 Eh
Thermal correction to Energy 0.307818 Eh
Thermal correction to Enthalpy 0.308762 Eh
Thermal correction to Gibbs Free Energy 0.232130 Eh
Sum of electronic and zero-point Energies -1086.074012 Eh
Sum of electronic and thermal Energies -1086.053105 Eh
Sum of electronic and thermal Enthalpies -1086.052161 Eh
Sum of electronic and thermal Free Energies -1086.128793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7596 -2.4340 2.1682 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4860 -139.4729 -132.1954 -6.8606 11.6641 1.8721

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