GENERAL INFO

Title: 000288612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184001
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: -632.290449629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4191 -2.2381 0.6913 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1097 -88.8909 -89.8377 9.0644 -1.1539 4.4182

JOB |

Energies

Energy Value Units
SCF Done: -632.290455910 Eh
Zero-point correction 0.226591 Eh
Thermal correction to Energy 0.238819 Eh
Thermal correction to Enthalpy 0.239764 Eh
Thermal correction to Gibbs Free Energy 0.188178 Eh
Sum of electronic and zero-point Energies -632.063865 Eh
Sum of electronic and thermal Energies -632.051637 Eh
Sum of electronic and thermal Enthalpies -632.050692 Eh
Sum of electronic and thermal Free Energies -632.102278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4188 -2.2257 -0.7307 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3483 -88.6773 -90.0295 -8.8691 -1.2305 -4.4396

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