GENERAL INFO

Title: 000116987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 O 4
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: -1219.91578183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5323 0.6544 -0.9978 1.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1856 -178.6239 -156.9969 3.3798 3.2115 1.8512

JOB |

Energies

Energy Value Units
SCF Done: -1219.91576518 Eh
Zero-point correction 0.345795 Eh
Thermal correction to Energy 0.369215 Eh
Thermal correction to Enthalpy 0.370159 Eh
Thermal correction to Gibbs Free Energy 0.291038 Eh
Sum of electronic and zero-point Energies -1219.569970 Eh
Sum of electronic and thermal Energies -1219.546550 Eh
Sum of electronic and thermal Enthalpies -1219.545606 Eh
Sum of electronic and thermal Free Energies -1219.624727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 -0.7441 0.9558 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2422 -178.7284 -156.9792 -3.7970 -2.7130 0.0434

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