GENERAL INFO

Title: 000100917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1277.83465184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 1.4300 1.8566 2.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6959 -162.3542 -161.9096 -22.9687 16.5044 5.9203

JOB |

Energies

Energy Value Units
SCF Done: -1277.83458985 Eh
Zero-point correction 0.339264 Eh
Thermal correction to Energy 0.362160 Eh
Thermal correction to Enthalpy 0.363105 Eh
Thermal correction to Gibbs Free Energy 0.285392 Eh
Sum of electronic and zero-point Energies -1277.495326 Eh
Sum of electronic and thermal Energies -1277.472429 Eh
Sum of electronic and thermal Enthalpies -1277.471485 Eh
Sum of electronic and thermal Free Energies -1277.549198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8069 -1.5711 -1.7600 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4478 -161.0322 -162.1277 21.8715 -18.1865 5.3325

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