GENERAL INFO

Title: 000132514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.55078521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 2.5703 -1.3243 2.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2659 -115.0455 -138.5263 -5.5368 0.0892 -4.8403

JOB |

Energies

Energy Value Units
SCF Done: -1014.55072856 Eh
Zero-point correction 0.334039 Eh
Thermal correction to Energy 0.355935 Eh
Thermal correction to Enthalpy 0.356879 Eh
Thermal correction to Gibbs Free Energy 0.282479 Eh
Sum of electronic and zero-point Energies -1014.216690 Eh
Sum of electronic and thermal Energies -1014.194794 Eh
Sum of electronic and thermal Enthalpies -1014.193849 Eh
Sum of electronic and thermal Free Energies -1014.268250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3918 -2.7059 1.1794 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6442 -115.6057 -139.0407 4.8224 -0.9779 -3.7789

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