GENERAL INFO

Title: 000252281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.306821326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6160 1.3830 0.7208 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0452 -106.6637 -104.8387 -9.5019 -4.8824 6.1323

JOB |

Energies

Energy Value Units
SCF Done: -818.306821350 Eh
Zero-point correction 0.195638 Eh
Thermal correction to Energy 0.209628 Eh
Thermal correction to Enthalpy 0.210572 Eh
Thermal correction to Gibbs Free Energy 0.154272 Eh
Sum of electronic and zero-point Energies -818.111183 Eh
Sum of electronic and thermal Energies -818.097193 Eh
Sum of electronic and thermal Enthalpies -818.096249 Eh
Sum of electronic and thermal Free Energies -818.152549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6094 1.3958 0.7203 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5533 -106.7388 -104.8784 -9.2867 -4.8068 6.0975

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