GENERAL INFO

Title: 000053536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1085.15680068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4106 0.4454 2.2535 2.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4281 -130.7993 -140.5536 -4.7599 32.1376 1.9221

JOB |

Energies

Energy Value Units
SCF Done: -1085.15679773 Eh
Zero-point correction 0.265031 Eh
Thermal correction to Energy 0.284642 Eh
Thermal correction to Enthalpy 0.285587 Eh
Thermal correction to Gibbs Free Energy 0.214758 Eh
Sum of electronic and zero-point Energies -1084.891767 Eh
Sum of electronic and thermal Energies -1084.872155 Eh
Sum of electronic and thermal Enthalpies -1084.871211 Eh
Sum of electronic and thermal Free Energies -1084.942040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5163 1.8513 1.2395 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8694 -143.4435 -131.6537 -29.5144 -6.7112 -3.4371

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