GENERAL INFO

Title: 000238457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.610317227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 4.1613 -2.2876 4.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8664 -106.0714 -98.7203 1.9786 -6.1528 7.5771

JOB |

Energies

Energy Value Units
SCF Done: -709.610394130 Eh
Zero-point correction 0.258334 Eh
Thermal correction to Energy 0.273806 Eh
Thermal correction to Enthalpy 0.274750 Eh
Thermal correction to Gibbs Free Energy 0.212598 Eh
Sum of electronic and zero-point Energies -709.352060 Eh
Sum of electronic and thermal Energies -709.336588 Eh
Sum of electronic and thermal Enthalpies -709.335644 Eh
Sum of electronic and thermal Free Energies -709.397796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -4.2784 2.0823 4.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6611 -102.8928 -99.9521 -5.1256 3.8095 5.4616

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