GENERAL INFO

Title: 000078898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -844.580918017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 -0.6163 -2.5975 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5089 -117.0022 -113.8925 -10.6579 -9.8465 -3.3992

JOB |

Energies

Energy Value Units
SCF Done: -844.580628351 Eh
Zero-point correction 0.357185 Eh
Thermal correction to Energy 0.374416 Eh
Thermal correction to Enthalpy 0.375360 Eh
Thermal correction to Gibbs Free Energy 0.310066 Eh
Sum of electronic and zero-point Energies -844.223443 Eh
Sum of electronic and thermal Energies -844.206212 Eh
Sum of electronic and thermal Enthalpies -844.205268 Eh
Sum of electronic and thermal Free Energies -844.270563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6485 -2.3524 -1.3217 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7783 -111.7372 -119.3598 4.6192 13.1953 -1.3515

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