GENERAL INFO

Title: 000284398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO
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: -981.953187082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -6.2433 -1.7061 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1261 -135.9364 -142.2387 2.5871 1.5729 -3.4099

JOB |

Energies

Energy Value Units
SCF Done: -981.953093260 Eh
Zero-point correction 0.409540 Eh
Thermal correction to Energy 0.433268 Eh
Thermal correction to Enthalpy 0.434213 Eh
Thermal correction to Gibbs Free Energy 0.354749 Eh
Sum of electronic and zero-point Energies -981.543553 Eh
Sum of electronic and thermal Energies -981.519825 Eh
Sum of electronic and thermal Enthalpies -981.518881 Eh
Sum of electronic and thermal Free Energies -981.598345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 6.4109 -0.8905 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9703 -137.4553 -141.4738 2.5671 -0.5215 4.4430

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