GENERAL INFO

Title: 000227270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO5
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: -1202.88658241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6460 0.0793 -3.5820 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9549 -137.2186 -156.1364 3.1490 -3.3607 4.1477

JOB |

Energies

Energy Value Units
SCF Done: -1202.88665073 Eh
Zero-point correction 0.347057 Eh
Thermal correction to Energy 0.371874 Eh
Thermal correction to Enthalpy 0.372819 Eh
Thermal correction to Gibbs Free Energy 0.287307 Eh
Sum of electronic and zero-point Energies -1202.539594 Eh
Sum of electronic and thermal Energies -1202.514776 Eh
Sum of electronic and thermal Enthalpies -1202.513832 Eh
Sum of electronic and thermal Free Energies -1202.599344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6680 -0.8991 3.4646 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1408 -139.6460 -154.1782 -4.6174 2.4909 8.0327

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