GENERAL INFO

Title: 000296082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.768876281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 1.4073 -0.5875 1.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2598 -140.3449 -136.2837 -0.7375 -6.0104 9.3667

JOB |

Energies

Energy Value Units
SCF Done: -980.768879517 Eh
Zero-point correction 0.389439 Eh
Thermal correction to Energy 0.411213 Eh
Thermal correction to Enthalpy 0.412157 Eh
Thermal correction to Gibbs Free Energy 0.334374 Eh
Sum of electronic and zero-point Energies -980.379440 Eh
Sum of electronic and thermal Energies -980.357667 Eh
Sum of electronic and thermal Enthalpies -980.356722 Eh
Sum of electronic and thermal Free Energies -980.434506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -1.4672 -0.5360 1.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4410 -140.5800 -136.8227 -0.5977 6.5908 -8.8164

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