GENERAL INFO

Title: 000225503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.934567007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7342 2.0927 -1.9615 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6050 -113.5070 -109.5280 5.2920 1.9099 5.5501

JOB |

Energies

Energy Value Units
SCF Done: -786.934624794 Eh
Zero-point correction 0.292648 Eh
Thermal correction to Energy 0.309605 Eh
Thermal correction to Enthalpy 0.310550 Eh
Thermal correction to Gibbs Free Energy 0.247276 Eh
Sum of electronic and zero-point Energies -786.641977 Eh
Sum of electronic and thermal Energies -786.625019 Eh
Sum of electronic and thermal Enthalpies -786.624075 Eh
Sum of electronic and thermal Free Energies -786.687349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6963 -2.2794 1.7993 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3005 -114.0557 -109.1703 -4.8412 -2.1434 5.0473

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