GENERAL INFO

Title: 000032873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.258715765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5246 0.6309 1.9810 2.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4912 -115.1921 -114.4420 -1.3153 -4.4004 -3.2609

JOB |

Energies

Energy Value Units
SCF Done: -863.258648531 Eh
Zero-point correction 0.318572 Eh
Thermal correction to Energy 0.336641 Eh
Thermal correction to Enthalpy 0.337585 Eh
Thermal correction to Gibbs Free Energy 0.270714 Eh
Sum of electronic and zero-point Energies -862.940076 Eh
Sum of electronic and thermal Energies -862.922008 Eh
Sum of electronic and thermal Enthalpies -862.921063 Eh
Sum of electronic and thermal Free Energies -862.987935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 -0.0053 2.0818 2.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4175 -111.8919 -117.1649 3.4553 -3.7031 -4.0132

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