GENERAL INFO

Title: 000226144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.554656590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 -2.8505 1.2537 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4531 -108.9717 -105.1116 4.1884 -9.1510 3.8657

JOB |

Energies

Energy Value Units
SCF Done: -783.554676009 Eh
Zero-point correction 0.241190 Eh
Thermal correction to Energy 0.256596 Eh
Thermal correction to Enthalpy 0.257540 Eh
Thermal correction to Gibbs Free Energy 0.196459 Eh
Sum of electronic and zero-point Energies -783.313486 Eh
Sum of electronic and thermal Energies -783.298080 Eh
Sum of electronic and thermal Enthalpies -783.297136 Eh
Sum of electronic and thermal Free Energies -783.358217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -2.8706 -1.2073 3.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9781 -108.0244 -104.2872 -4.9656 -9.4778 -2.8545

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