GENERAL INFO

Title: 000066700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39233
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: -938.428349990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -3.7311 0.2214 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0562 -102.2578 -128.1891 2.0436 -0.2002 -3.7841

JOB |

Energies

Energy Value Units
SCF Done: -938.428279823 Eh
Zero-point correction 0.323595 Eh
Thermal correction to Energy 0.343955 Eh
Thermal correction to Enthalpy 0.344899 Eh
Thermal correction to Gibbs Free Energy 0.272841 Eh
Sum of electronic and zero-point Energies -938.104684 Eh
Sum of electronic and thermal Energies -938.084325 Eh
Sum of electronic and thermal Enthalpies -938.083381 Eh
Sum of electronic and thermal Free Energies -938.155439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 3.5583 -0.0141 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3578 -102.3803 -128.5643 3.0720 0.2859 2.0891

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