GENERAL INFO

Title: 000078324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 3
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: -1090.69148349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9708 2.4845 -1.2103 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8886 -127.2426 -154.3921 -0.9591 -0.3416 -0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1090.69140421 Eh
Zero-point correction 0.345039 Eh
Thermal correction to Energy 0.368131 Eh
Thermal correction to Enthalpy 0.369075 Eh
Thermal correction to Gibbs Free Energy 0.290531 Eh
Sum of electronic and zero-point Energies -1090.346365 Eh
Sum of electronic and thermal Energies -1090.323274 Eh
Sum of electronic and thermal Enthalpies -1090.322329 Eh
Sum of electronic and thermal Free Energies -1090.400873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0761 -2.3762 1.3324 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8311 -127.0895 -154.3721 1.1349 0.9724 -1.5014

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