GENERAL INFO

Title: 000207954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -976.379590859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7304 -1.0530 -0.7250 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4280 -120.3251 -119.4510 6.2205 0.8234 -2.1829

JOB |

Energies

Energy Value Units
SCF Done: -976.379551322 Eh
Zero-point correction 0.330447 Eh
Thermal correction to Energy 0.348207 Eh
Thermal correction to Enthalpy 0.349151 Eh
Thermal correction to Gibbs Free Energy 0.285363 Eh
Sum of electronic and zero-point Energies -976.049105 Eh
Sum of electronic and thermal Energies -976.031344 Eh
Sum of electronic and thermal Enthalpies -976.030400 Eh
Sum of electronic and thermal Free Energies -976.094188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6856 1.0367 -0.8442 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9313 -120.2369 -119.9501 6.3359 -1.6533 2.4502

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