GENERAL INFO

Title: 000263777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO
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: -515.770292797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3231 0.3999 3.0175 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3889 -64.2623 -69.4582 -3.2635 -7.7158 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -515.770308277 Eh
Zero-point correction 0.164708 Eh
Thermal correction to Energy 0.173592 Eh
Thermal correction to Enthalpy 0.174537 Eh
Thermal correction to Gibbs Free Energy 0.130533 Eh
Sum of electronic and zero-point Energies -515.605600 Eh
Sum of electronic and thermal Energies -515.596716 Eh
Sum of electronic and thermal Enthalpies -515.595772 Eh
Sum of electronic and thermal Free Energies -515.639775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4953 1.3689 2.5620 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9426 -64.6272 -67.0131 -5.1611 -4.6066 -0.6515

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