GENERAL INFO

Title: 000267164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165335
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: -515.756185316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9638 3.7104 0.0002 4.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1827 -58.9618 -73.8323 10.4477 0.0014 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -515.756187289 Eh
Zero-point correction 0.163690 Eh
Thermal correction to Energy 0.173856 Eh
Thermal correction to Enthalpy 0.174800 Eh
Thermal correction to Gibbs Free Energy 0.127684 Eh
Sum of electronic and zero-point Energies -515.592497 Eh
Sum of electronic and thermal Energies -515.582332 Eh
Sum of electronic and thermal Enthalpies -515.581387 Eh
Sum of electronic and thermal Free Energies -515.628503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8920 3.7666 -0.0002 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4206 -59.7603 -73.8324 -10.7479 0.0012 0.0008

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