GENERAL INFO

Title: 000220804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133134
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: -632.311862358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7000 -0.7845 -0.6059 3.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3860 -83.1721 -87.4473 6.5220 0.7213 -5.8059

JOB |

Energies

Energy Value Units
SCF Done: -632.311860300 Eh
Zero-point correction 0.226068 Eh
Thermal correction to Energy 0.239163 Eh
Thermal correction to Enthalpy 0.240107 Eh
Thermal correction to Gibbs Free Energy 0.184859 Eh
Sum of electronic and zero-point Energies -632.085792 Eh
Sum of electronic and thermal Energies -632.072697 Eh
Sum of electronic and thermal Enthalpies -632.071753 Eh
Sum of electronic and thermal Free Energies -632.127001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7486 0.1827 -0.7660 3.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8131 -79.9515 -91.5457 5.0058 -3.0516 1.8897

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