GENERAL INFO

Title: 000117663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.96989804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6086 -5.5042 2.9213 12.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9905 -127.5591 -137.2585 22.0532 9.3124 -10.7290

JOB |

Energies

Energy Value Units
SCF Done: -1106.96987310 Eh
Zero-point correction 0.346677 Eh
Thermal correction to Energy 0.369239 Eh
Thermal correction to Enthalpy 0.370183 Eh
Thermal correction to Gibbs Free Energy 0.292191 Eh
Sum of electronic and zero-point Energies -1106.623196 Eh
Sum of electronic and thermal Energies -1106.600634 Eh
Sum of electronic and thermal Enthalpies -1106.599690 Eh
Sum of electronic and thermal Free Energies -1106.677682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5649 6.3907 -0.4774 12.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7504 -120.1360 -145.6500 16.1522 -11.6315 4.3280

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