GENERAL INFO

Title: 000128358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -940.338286348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.9639 2.3478 3.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6557 -118.5279 -137.3442 -1.9948 5.0886 10.0799

JOB |

Energies

Energy Value Units
SCF Done: -940.338283955 Eh
Zero-point correction 0.339165 Eh
Thermal correction to Energy 0.358834 Eh
Thermal correction to Enthalpy 0.359779 Eh
Thermal correction to Gibbs Free Energy 0.289665 Eh
Sum of electronic and zero-point Energies -939.999119 Eh
Sum of electronic and thermal Energies -939.979449 Eh
Sum of electronic and thermal Enthalpies -939.978505 Eh
Sum of electronic and thermal Free Energies -940.048619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9428 -0.3707 -2.4190 3.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5816 -116.5892 -137.8056 -1.4357 -9.1805 4.3563

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