GENERAL INFO

Title: 000112842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.460972347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2250 1.0426 0.9848 6.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7906 -119.4387 -116.7153 -0.6649 0.0704 1.7311

JOB |

Energies

Energy Value Units
SCF Done: -864.460918734 Eh
Zero-point correction 0.341034 Eh
Thermal correction to Energy 0.359972 Eh
Thermal correction to Enthalpy 0.360916 Eh
Thermal correction to Gibbs Free Energy 0.291909 Eh
Sum of electronic and zero-point Energies -864.119885 Eh
Sum of electronic and thermal Energies -864.100947 Eh
Sum of electronic and thermal Enthalpies -864.100003 Eh
Sum of electronic and thermal Free Energies -864.169010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1821 -1.6073 -0.0779 6.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6627 -116.5144 -119.7155 2.3149 0.1890 1.4340

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