GENERAL INFO

Title: 000073044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1162.35357576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 -4.1905 1.5377 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3897 -154.8421 -140.6396 0.7047 2.9979 8.2880

JOB |

Energies

Energy Value Units
SCF Done: -1162.35354897 Eh
Zero-point correction 0.296309 Eh
Thermal correction to Energy 0.318519 Eh
Thermal correction to Enthalpy 0.319463 Eh
Thermal correction to Gibbs Free Energy 0.244567 Eh
Sum of electronic and zero-point Energies -1162.057240 Eh
Sum of electronic and thermal Energies -1162.035030 Eh
Sum of electronic and thermal Enthalpies -1162.034086 Eh
Sum of electronic and thermal Free Energies -1162.108982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0851 4.0742 1.8221 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4297 -154.3993 -141.9387 0.5245 -3.2758 -9.4959

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