GENERAL INFO

Title: 000259314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.689334072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4911 -1.1773 -2.5810 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7657 -121.0721 -139.7157 -3.1696 -2.0428 0.8608

JOB |

Energies

Energy Value Units
SCF Done: -904.689395582 Eh
Zero-point correction 0.378440 Eh
Thermal correction to Energy 0.398712 Eh
Thermal correction to Enthalpy 0.399656 Eh
Thermal correction to Gibbs Free Energy 0.328644 Eh
Sum of electronic and zero-point Energies -904.310955 Eh
Sum of electronic and thermal Energies -904.290684 Eh
Sum of electronic and thermal Enthalpies -904.289740 Eh
Sum of electronic and thermal Free Energies -904.360752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5371 1.4579 2.3855 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8981 -121.2616 -139.7007 2.6958 0.8790 -1.8643

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