GENERAL INFO

Title: 000099887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.543251520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2966 -1.9242 -1.0650 6.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1086 -120.1724 -108.1513 -18.0297 -9.2741 2.3906

JOB |

Energies

Energy Value Units
SCF Done: -932.543228937 Eh
Zero-point correction 0.225493 Eh
Thermal correction to Energy 0.242301 Eh
Thermal correction to Enthalpy 0.243245 Eh
Thermal correction to Gibbs Free Energy 0.175705 Eh
Sum of electronic and zero-point Energies -932.317736 Eh
Sum of electronic and thermal Energies -932.300928 Eh
Sum of electronic and thermal Enthalpies -932.299984 Eh
Sum of electronic and thermal Free Energies -932.367524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4395 1.3148 -1.1327 6.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0480 -110.4510 -121.0474 18.2796 -12.2761 4.3347

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