GENERAL INFO

Title: 000280877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176261
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: -632.286542788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 4.0996 0.0477 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3070 -90.8872 -90.7383 5.1536 -0.2085 -1.6568

JOB |

Energies

Energy Value Units
SCF Done: -632.286540720 Eh
Zero-point correction 0.227804 Eh
Thermal correction to Energy 0.239728 Eh
Thermal correction to Enthalpy 0.240672 Eh
Thermal correction to Gibbs Free Energy 0.189027 Eh
Sum of electronic and zero-point Energies -632.058737 Eh
Sum of electronic and thermal Energies -632.046813 Eh
Sum of electronic and thermal Enthalpies -632.045869 Eh
Sum of electronic and thermal Free Energies -632.097513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2964 -4.0886 0.2297 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1792 -91.2058 -90.9069 4.3724 0.1025 1.8614

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