GENERAL INFO

Title: 000049643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 2
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: -1053.56502702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8259 -2.3330 0.3653 3.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7699 -135.2699 -150.2561 9.5294 3.3639 5.3160

JOB |

Energies

Energy Value Units
SCF Done: -1053.56501821 Eh
Zero-point correction 0.349645 Eh
Thermal correction to Energy 0.370724 Eh
Thermal correction to Enthalpy 0.371668 Eh
Thermal correction to Gibbs Free Energy 0.295595 Eh
Sum of electronic and zero-point Energies -1053.215373 Eh
Sum of electronic and thermal Energies -1053.194294 Eh
Sum of electronic and thermal Enthalpies -1053.193350 Eh
Sum of electronic and thermal Free Energies -1053.269423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 2.2037 -0.2145 3.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3392 -136.8733 -149.4678 -7.8308 -4.1348 6.0511

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