GENERAL INFO

Title: 000008676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.401861564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6858 2.4766 -0.6993 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3453 -95.3822 -105.3767 15.5036 -4.4159 -0.1293

JOB |

Energies

Energy Value Units
SCF Done: -819.401860528 Eh
Zero-point correction 0.215960 Eh
Thermal correction to Energy 0.231358 Eh
Thermal correction to Enthalpy 0.232302 Eh
Thermal correction to Gibbs Free Energy 0.171711 Eh
Sum of electronic and zero-point Energies -819.185901 Eh
Sum of electronic and thermal Energies -819.170503 Eh
Sum of electronic and thermal Enthalpies -819.169559 Eh
Sum of electronic and thermal Free Energies -819.230149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 2.4465 0.6916 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0780 -95.7208 -105.3911 -15.9332 -4.4505 0.0445

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