GENERAL INFO

Title: 000101312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82839
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: -940.356365405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -2.5479 -2.7264 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9059 -123.7042 -137.2274 0.9020 3.4603 -7.5596

JOB |

Energies

Energy Value Units
SCF Done: -940.356350145 Eh
Zero-point correction 0.340374 Eh
Thermal correction to Energy 0.359726 Eh
Thermal correction to Enthalpy 0.360670 Eh
Thermal correction to Gibbs Free Energy 0.289346 Eh
Sum of electronic and zero-point Energies -940.015976 Eh
Sum of electronic and thermal Energies -939.996624 Eh
Sum of electronic and thermal Enthalpies -939.995680 Eh
Sum of electronic and thermal Free Energies -940.067004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 2.7559 -2.6818 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4381 -124.3910 -137.0231 0.6134 -1.4519 8.4047

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