GENERAL INFO

Title: 000260297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O3
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: -1111.38996783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 -1.7828 -1.3969 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5855 -156.4626 -132.6056 8.6157 -4.2891 -3.8054

JOB |

Energies

Energy Value Units
SCF Done: -1111.38989324 Eh
Zero-point correction 0.425885 Eh
Thermal correction to Energy 0.449571 Eh
Thermal correction to Enthalpy 0.450515 Eh
Thermal correction to Gibbs Free Energy 0.369774 Eh
Sum of electronic and zero-point Energies -1110.964008 Eh
Sum of electronic and thermal Energies -1110.940322 Eh
Sum of electronic and thermal Enthalpies -1110.939378 Eh
Sum of electronic and thermal Free Energies -1111.020119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1648 -2.3364 0.3146 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4393 -153.7077 -135.1495 -4.7996 -7.1019 -9.0857

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