GENERAL INFO

Title: 000211833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.49440490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4390 0.1247 4.7679 4.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0823 -126.8972 -155.1530 3.2930 0.5816 4.1996

JOB |

Energies

Energy Value Units
SCF Done: -1052.49435184 Eh
Zero-point correction 0.339864 Eh
Thermal correction to Energy 0.361647 Eh
Thermal correction to Enthalpy 0.362591 Eh
Thermal correction to Gibbs Free Energy 0.284847 Eh
Sum of electronic and zero-point Energies -1052.154488 Eh
Sum of electronic and thermal Energies -1052.132705 Eh
Sum of electronic and thermal Enthalpies -1052.131761 Eh
Sum of electronic and thermal Free Energies -1052.209505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3288 0.7056 -4.7484 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6108 -128.0479 -153.8674 -4.1493 0.1606 8.0169

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