GENERAL INFO

Title: 000256993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.889642665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5522 -0.4287 0.8877 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3043 -102.7841 -106.9269 -37.0861 -2.1533 1.2141

JOB |

Energies

Energy Value Units
SCF Done: -821.889650546 Eh
Zero-point correction 0.261107 Eh
Thermal correction to Energy 0.277446 Eh
Thermal correction to Enthalpy 0.278390 Eh
Thermal correction to Gibbs Free Energy 0.215480 Eh
Sum of electronic and zero-point Energies -821.628544 Eh
Sum of electronic and thermal Energies -821.612205 Eh
Sum of electronic and thermal Enthalpies -821.611260 Eh
Sum of electronic and thermal Free Energies -821.674171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 0.7106 0.7863 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1050 -106.6632 -107.3362 -37.5822 -1.7990 -0.3395

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