GENERAL INFO

Title: 000224148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.354280347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1950 -3.4531 0.3312 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9101 -80.1270 -93.5817 12.3498 -0.3242 -0.4558

JOB |

Energies

Energy Value Units
SCF Done: -632.354320406 Eh
Zero-point correction 0.226965 Eh
Thermal correction to Energy 0.239992 Eh
Thermal correction to Enthalpy 0.240936 Eh
Thermal correction to Gibbs Free Energy 0.186378 Eh
Sum of electronic and zero-point Energies -632.127356 Eh
Sum of electronic and thermal Energies -632.114329 Eh
Sum of electronic and thermal Enthalpies -632.113384 Eh
Sum of electronic and thermal Free Energies -632.167943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 -3.4697 -0.0779 3.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5880 -80.4246 -93.5441 11.6205 0.8752 0.7722

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