GENERAL INFO

Title: 000046262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 3
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: -1150.65516744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 2.9949 -1.0171 3.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8417 -155.9086 -143.5511 15.3248 1.7559 -5.6905

JOB |

Energies

Energy Value Units
SCF Done: -1150.65510096 Eh
Zero-point correction 0.452788 Eh
Thermal correction to Energy 0.477346 Eh
Thermal correction to Enthalpy 0.478290 Eh
Thermal correction to Gibbs Free Energy 0.396187 Eh
Sum of electronic and zero-point Energies -1150.202313 Eh
Sum of electronic and thermal Energies -1150.177755 Eh
Sum of electronic and thermal Enthalpies -1150.176811 Eh
Sum of electronic and thermal Free Energies -1150.258914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6180 3.0551 0.1993 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8241 -153.8588 -147.3289 -14.6140 5.2890 8.2135

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