GENERAL INFO

Title: 000268285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164522
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: -632.328890095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 -4.4275 -1.4275 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1281 -88.1784 -88.6976 2.6464 3.1444 -7.5039

JOB |

Energies

Energy Value Units
SCF Done: -632.328917272 Eh
Zero-point correction 0.226503 Eh
Thermal correction to Energy 0.239250 Eh
Thermal correction to Enthalpy 0.240194 Eh
Thermal correction to Gibbs Free Energy 0.186426 Eh
Sum of electronic and zero-point Energies -632.102414 Eh
Sum of electronic and thermal Energies -632.089667 Eh
Sum of electronic and thermal Enthalpies -632.088723 Eh
Sum of electronic and thermal Free Energies -632.142491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4470 4.4858 -1.2002 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2876 -89.2033 -87.8373 2.9578 -3.2140 7.3899

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