GENERAL INFO

Title: 000159888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 5
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: -1201.61227825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 0.4337 2.9294 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8698 -133.0160 -152.0238 -1.7773 -1.1702 6.8577

JOB |

Energies

Energy Value Units
SCF Done: -1201.61228581 Eh
Zero-point correction 0.327999 Eh
Thermal correction to Energy 0.349360 Eh
Thermal correction to Enthalpy 0.350304 Eh
Thermal correction to Gibbs Free Energy 0.276509 Eh
Sum of electronic and zero-point Energies -1201.284287 Eh
Sum of electronic and thermal Energies -1201.262926 Eh
Sum of electronic and thermal Enthalpies -1201.261982 Eh
Sum of electronic and thermal Free Energies -1201.335776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 0.4951 2.9432 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8018 -132.8098 -152.3249 -1.9412 -0.9119 6.4004

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