GENERAL INFO

Title: 000206153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.03648788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 0.8008 -2.8096 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0374 -121.6805 -151.8819 5.3828 1.7433 -7.4745

JOB |

Energies

Energy Value Units
SCF Done: -1019.03654425 Eh
Zero-point correction 0.408901 Eh
Thermal correction to Energy 0.432256 Eh
Thermal correction to Enthalpy 0.433200 Eh
Thermal correction to Gibbs Free Energy 0.355744 Eh
Sum of electronic and zero-point Energies -1018.627644 Eh
Sum of electronic and thermal Energies -1018.604289 Eh
Sum of electronic and thermal Enthalpies -1018.603344 Eh
Sum of electronic and thermal Free Energies -1018.680800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 1.2775 -2.4526 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0039 -120.3644 -153.4700 5.0497 5.0808 -0.4234

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