GENERAL INFO

Title: 000129336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 2
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: -1020.28453534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -2.2441 1.4077 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0669 -132.0561 -152.6341 -1.8544 7.6479 -5.0488

JOB |

Energies

Energy Value Units
SCF Done: -1020.28451898 Eh
Zero-point correction 0.431063 Eh
Thermal correction to Energy 0.455592 Eh
Thermal correction to Enthalpy 0.456537 Eh
Thermal correction to Gibbs Free Energy 0.374036 Eh
Sum of electronic and zero-point Energies -1019.853456 Eh
Sum of electronic and thermal Energies -1019.828927 Eh
Sum of electronic and thermal Enthalpies -1019.827982 Eh
Sum of electronic and thermal Free Energies -1019.910483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3265 -1.9762 1.1978 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8025 -132.1626 -153.5081 -2.2408 7.5546 -1.7266

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