GENERAL INFO

Title: 000027708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18403
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: -939.369629592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 -3.6353 -0.3642 3.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5399 -133.6335 -127.4772 7.7397 2.7222 4.8818

JOB |

Energies

Energy Value Units
SCF Done: -939.369621872 Eh
Zero-point correction 0.330101 Eh
Thermal correction to Energy 0.350093 Eh
Thermal correction to Enthalpy 0.351037 Eh
Thermal correction to Gibbs Free Energy 0.280730 Eh
Sum of electronic and zero-point Energies -939.039521 Eh
Sum of electronic and thermal Energies -939.019529 Eh
Sum of electronic and thermal Enthalpies -939.018585 Eh
Sum of electronic and thermal Free Energies -939.088891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8151 -3.5817 0.7176 3.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3277 -130.0399 -130.7888 7.6594 0.5739 5.9279

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