GENERAL INFO

Title: 000149461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 1 O 4
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: -1166.14372266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1428 2.5451 0.3619 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0020 -114.7693 -147.4823 -2.1469 -2.9084 -1.0714

JOB |

Energies

Energy Value Units
SCF Done: -1166.14371997 Eh
Zero-point correction 0.364985 Eh
Thermal correction to Energy 0.387712 Eh
Thermal correction to Enthalpy 0.388656 Eh
Thermal correction to Gibbs Free Energy 0.313463 Eh
Sum of electronic and zero-point Energies -1165.778735 Eh
Sum of electronic and thermal Energies -1165.756008 Eh
Sum of electronic and thermal Enthalpies -1165.755064 Eh
Sum of electronic and thermal Free Energies -1165.830257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9245 2.7685 -0.2185 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1242 -114.5658 -147.5194 1.7041 -2.6893 1.1451

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