GENERAL INFO

Title: 000162528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.574403414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1524 2.1580 -2.2416 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6005 -104.3190 -96.7776 -1.1412 1.6483 -4.4862

JOB |

Energies

Energy Value Units
SCF Done: -709.574392683 Eh
Zero-point correction 0.258867 Eh
Thermal correction to Energy 0.273969 Eh
Thermal correction to Enthalpy 0.274913 Eh
Thermal correction to Gibbs Free Energy 0.214584 Eh
Sum of electronic and zero-point Energies -709.315526 Eh
Sum of electronic and thermal Energies -709.300424 Eh
Sum of electronic and thermal Enthalpies -709.299479 Eh
Sum of electronic and thermal Free Energies -709.359809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1879 -3.0798 0.2061 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1327 -95.5738 -105.6873 -2.6377 0.4183 2.9243

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