GENERAL INFO

Title: 000027226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2
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: -746.682667642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 -1.8698 0.9263 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3203 -91.0722 -104.1209 4.4917 2.1812 -0.2538

JOB |

Energies

Energy Value Units
SCF Done: -746.682653997 Eh
Zero-point correction 0.256915 Eh
Thermal correction to Energy 0.273190 Eh
Thermal correction to Enthalpy 0.274134 Eh
Thermal correction to Gibbs Free Energy 0.211641 Eh
Sum of electronic and zero-point Energies -746.425739 Eh
Sum of electronic and thermal Energies -746.409464 Eh
Sum of electronic and thermal Enthalpies -746.408520 Eh
Sum of electronic and thermal Free Energies -746.471013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9065 -1.8857 0.9453 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5808 -90.6183 -104.1885 4.5508 1.4029 -0.4261

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