GENERAL INFO

Title: 000247829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150979
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: -515.750225191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0387 1.6331 -0.0003 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7842 -67.3995 -74.0160 2.5242 -0.0025 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -515.750225134 Eh
Zero-point correction 0.163529 Eh
Thermal correction to Energy 0.173495 Eh
Thermal correction to Enthalpy 0.174439 Eh
Thermal correction to Gibbs Free Energy 0.127470 Eh
Sum of electronic and zero-point Energies -515.586696 Eh
Sum of electronic and thermal Energies -515.576731 Eh
Sum of electronic and thermal Enthalpies -515.575786 Eh
Sum of electronic and thermal Free Energies -515.622755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0830 -1.6040 0.0003 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8246 -67.6970 -74.0163 -1.8577 0.0022 -0.0008

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