GENERAL INFO

Title: 000234510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.391047194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4065 -3.3149 0.5050 9.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3273 -100.9994 -102.3337 -1.2344 -0.9080 -2.0577

JOB |

Energies

Energy Value Units
SCF Done: -819.391061762 Eh
Zero-point correction 0.216480 Eh
Thermal correction to Energy 0.231566 Eh
Thermal correction to Enthalpy 0.232510 Eh
Thermal correction to Gibbs Free Energy 0.171309 Eh
Sum of electronic and zero-point Energies -819.174582 Eh
Sum of electronic and thermal Energies -819.159496 Eh
Sum of electronic and thermal Enthalpies -819.158552 Eh
Sum of electronic and thermal Free Energies -819.219752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4007 3.0059 1.5192 9.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1480 -99.4132 -103.9019 0.2437 1.4614 -0.0008

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