GENERAL INFO

Title: 000082353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -1217.69921373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9165 -2.0051 -0.3396 11.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4405 -145.2386 -152.0398 -19.7622 -6.7098 -5.7846

JOB |

Energies

Energy Value Units
SCF Done: -1217.69921998 Eh
Zero-point correction 0.314871 Eh
Thermal correction to Energy 0.337892 Eh
Thermal correction to Enthalpy 0.338836 Eh
Thermal correction to Gibbs Free Energy 0.261299 Eh
Sum of electronic and zero-point Energies -1217.384349 Eh
Sum of electronic and thermal Energies -1217.361328 Eh
Sum of electronic and thermal Enthalpies -1217.360384 Eh
Sum of electronic and thermal Free Energies -1217.437921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0346 1.2177 -0.2542 11.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1398 -149.5479 -150.6843 15.3669 0.6980 -7.3683

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