GENERAL INFO

Title: 000001235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 1
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: -790.477902763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 1.3824 -1.2653 1.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8327 -109.2191 -114.3031 8.1601 -2.7751 -2.1191

JOB |

Energies

Energy Value Units
SCF Done: -790.477897515 Eh
Zero-point correction 0.359913 Eh
Thermal correction to Energy 0.378088 Eh
Thermal correction to Enthalpy 0.379032 Eh
Thermal correction to Gibbs Free Energy 0.314900 Eh
Sum of electronic and zero-point Energies -790.117984 Eh
Sum of electronic and thermal Energies -790.099809 Eh
Sum of electronic and thermal Enthalpies -790.098865 Eh
Sum of electronic and thermal Free Energies -790.162998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.4643 1.1731 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2294 -108.4226 -114.5310 -8.2808 2.2436 -1.8812

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