GENERAL INFO

Title: 000143348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 1
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: -707.225816755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7483 -5.3688 -1.1912 7.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5526 -104.7287 -101.3589 9.7838 1.5336 -6.0625

JOB |

Energies

Energy Value Units
SCF Done: -707.225809973 Eh
Zero-point correction 0.216297 Eh
Thermal correction to Energy 0.229026 Eh
Thermal correction to Enthalpy 0.229970 Eh
Thermal correction to Gibbs Free Energy 0.176367 Eh
Sum of electronic and zero-point Energies -707.009513 Eh
Sum of electronic and thermal Energies -706.996784 Eh
Sum of electronic and thermal Enthalpies -706.995840 Eh
Sum of electronic and thermal Free Energies -707.049443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7932 -5.3991 0.8161 7.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7928 -105.3034 -100.5115 -10.1174 0.8455 5.6274

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