GENERAL INFO

Title: 000120810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 1
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: -941.532448691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 0.4861 0.6942 1.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7582 -124.9767 -129.4996 0.7472 -2.1975 0.3555

JOB |

Energies

Energy Value Units
SCF Done: -941.532497381 Eh
Zero-point correction 0.361696 Eh
Thermal correction to Energy 0.381966 Eh
Thermal correction to Enthalpy 0.382910 Eh
Thermal correction to Gibbs Free Energy 0.310766 Eh
Sum of electronic and zero-point Energies -941.170801 Eh
Sum of electronic and thermal Energies -941.150532 Eh
Sum of electronic and thermal Enthalpies -941.149588 Eh
Sum of electronic and thermal Free Energies -941.221731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 -0.4344 -0.7127 1.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5439 -125.0808 -129.4891 -1.0642 2.1402 0.4980

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