GENERAL INFO

Title: 000017954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -938.362535487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1489 -0.4945 -1.3263 1.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3596 -117.9006 -117.8758 -12.1186 -3.2633 7.3460

JOB |

Energies

Energy Value Units
SCF Done: -938.362541353 Eh
Zero-point correction 0.325433 Eh
Thermal correction to Energy 0.344465 Eh
Thermal correction to Enthalpy 0.345410 Eh
Thermal correction to Gibbs Free Energy 0.274669 Eh
Sum of electronic and zero-point Energies -938.037108 Eh
Sum of electronic and thermal Energies -938.018076 Eh
Sum of electronic and thermal Enthalpies -938.017132 Eh
Sum of electronic and thermal Free Energies -938.087872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 -1.2753 -0.6185 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9896 -111.5242 -125.6708 -11.0119 5.4118 1.1391

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