GENERAL INFO

Title: 000004237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1163.57292948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 5.6858 0.1016 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1331 -137.1357 -144.9182 -16.5010 5.6152 4.6804

JOB |

Energies

Energy Value Units
SCF Done: -1163.57295378 Eh
Zero-point correction 0.319146 Eh
Thermal correction to Energy 0.342081 Eh
Thermal correction to Enthalpy 0.343025 Eh
Thermal correction to Gibbs Free Energy 0.264245 Eh
Sum of electronic and zero-point Energies -1163.253808 Eh
Sum of electronic and thermal Energies -1163.230873 Eh
Sum of electronic and thermal Enthalpies -1163.229929 Eh
Sum of electronic and thermal Free Energies -1163.308709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4936 5.6248 -0.7156 5.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6369 -142.1933 -143.2609 15.3067 4.5511 -4.9840

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