GENERAL INFO

Title: 000055143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -939.387802127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 -6.2946 -0.0859 6.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8170 -123.8937 -129.8268 22.4372 4.2980 3.5367

JOB |

Energies

Energy Value Units
SCF Done: -939.387751331 Eh
Zero-point correction 0.331274 Eh
Thermal correction to Energy 0.351295 Eh
Thermal correction to Enthalpy 0.352239 Eh
Thermal correction to Gibbs Free Energy 0.281517 Eh
Sum of electronic and zero-point Energies -939.056478 Eh
Sum of electronic and thermal Energies -939.036456 Eh
Sum of electronic and thermal Enthalpies -939.035512 Eh
Sum of electronic and thermal Free Energies -939.106234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1009 -6.4012 0.1535 6.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6770 -127.2021 -130.5815 22.2314 2.6554 1.9230

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