GENERAL INFO

Title: 000091753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1052.55122626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 -0.8247 1.9874 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6067 -132.0312 -136.4835 -8.3540 3.4925 0.6199

JOB |

Energies

Energy Value Units
SCF Done: -1052.55119600 Eh
Zero-point correction 0.339945 Eh
Thermal correction to Energy 0.361237 Eh
Thermal correction to Enthalpy 0.362182 Eh
Thermal correction to Gibbs Free Energy 0.285639 Eh
Sum of electronic and zero-point Energies -1052.211251 Eh
Sum of electronic and thermal Energies -1052.189959 Eh
Sum of electronic and thermal Enthalpies -1052.189014 Eh
Sum of electronic and thermal Free Energies -1052.265557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7813 0.0948 -2.1306 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0396 -132.1085 -136.5705 6.7929 -6.5721 -0.9331

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