GENERAL INFO

Title: 000278300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.665243924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 -0.1349 0.6677 0.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3557 -107.7287 -106.2014 -1.7275 -7.5599 6.7720

JOB |

Energies

Energy Value Units
SCF Done: -858.665258918 Eh
Zero-point correction 0.244001 Eh
Thermal correction to Energy 0.259603 Eh
Thermal correction to Enthalpy 0.260547 Eh
Thermal correction to Gibbs Free Energy 0.199362 Eh
Sum of electronic and zero-point Energies -858.421258 Eh
Sum of electronic and thermal Energies -858.405656 Eh
Sum of electronic and thermal Enthalpies -858.404712 Eh
Sum of electronic and thermal Free Energies -858.465897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 -0.3285 -0.5918 0.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2663 -100.3641 -113.7884 6.3061 3.9584 1.7640

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