GENERAL INFO

Title: 000152032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1007.85631657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4998 -7.1964 -0.0013 9.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6376 -132.9183 -120.9503 -15.3810 -0.0083 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1007.85630701 Eh
Zero-point correction 0.230687 Eh
Thermal correction to Energy 0.248776 Eh
Thermal correction to Enthalpy 0.249720 Eh
Thermal correction to Gibbs Free Energy 0.184365 Eh
Sum of electronic and zero-point Energies -1007.625620 Eh
Sum of electronic and thermal Energies -1007.607531 Eh
Sum of electronic and thermal Enthalpies -1007.606587 Eh
Sum of electronic and thermal Free Energies -1007.671942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3196 -7.3549 -0.0013 9.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3788 -134.0365 -120.9497 -15.1548 -0.0079 -0.0006

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