GENERAL INFO

Title: 000160245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.719642145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8318 0.1233 -0.1745 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7962 -113.2823 -127.6239 5.0998 -7.4572 -3.5130

JOB |

Energies

Energy Value Units
SCF Done: -919.719655671 Eh
Zero-point correction 0.360565 Eh
Thermal correction to Energy 0.379747 Eh
Thermal correction to Enthalpy 0.380692 Eh
Thermal correction to Gibbs Free Energy 0.314462 Eh
Sum of electronic and zero-point Energies -919.359091 Eh
Sum of electronic and thermal Energies -919.339908 Eh
Sum of electronic and thermal Enthalpies -919.338964 Eh
Sum of electronic and thermal Free Energies -919.405193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8306 -0.1785 0.1469 3.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3340 -113.4988 -127.4502 -5.0794 7.6451 -3.5653

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