GENERAL INFO

Title: 000157175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -824.016023401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 0.5281 0.0914 2.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0210 -111.5517 -108.3738 -5.3302 -2.0554 -0.1326

JOB |

Energies

Energy Value Units
SCF Done: -824.015980208 Eh
Zero-point correction 0.290889 Eh
Thermal correction to Energy 0.308785 Eh
Thermal correction to Enthalpy 0.309729 Eh
Thermal correction to Gibbs Free Energy 0.240719 Eh
Sum of electronic and zero-point Energies -823.725091 Eh
Sum of electronic and thermal Energies -823.707195 Eh
Sum of electronic and thermal Enthalpies -823.706251 Eh
Sum of electronic and thermal Free Energies -823.775261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7454 -0.4958 0.2195 2.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4311 -111.4115 -108.5985 -4.9329 2.9297 0.7251

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