GENERAL INFO

Title: 000045464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1069.56703096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5525 2.3309 -1.5074 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4540 -118.7816 -143.8080 -1.3255 4.1209 6.6180

JOB |

Energies

Energy Value Units
SCF Done: -1069.56707949 Eh
Zero-point correction 0.337556 Eh
Thermal correction to Energy 0.358314 Eh
Thermal correction to Enthalpy 0.359258 Eh
Thermal correction to Gibbs Free Energy 0.286793 Eh
Sum of electronic and zero-point Energies -1069.229523 Eh
Sum of electronic and thermal Energies -1069.208766 Eh
Sum of electronic and thermal Enthalpies -1069.207822 Eh
Sum of electronic and thermal Free Energies -1069.280287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7576 1.8381 -1.4162 6.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0134 -120.2842 -143.0337 -4.4676 2.9602 8.4013

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