GENERAL INFO

Title: 000045498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28175
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: -1020.22170133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 -0.9531 0.2438 1.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8276 -127.9619 -142.8415 4.7967 0.0378 2.8046

JOB |

Energies

Energy Value Units
SCF Done: -1020.22169497 Eh
Zero-point correction 0.430972 Eh
Thermal correction to Energy 0.454988 Eh
Thermal correction to Enthalpy 0.455933 Eh
Thermal correction to Gibbs Free Energy 0.374694 Eh
Sum of electronic and zero-point Energies -1019.790723 Eh
Sum of electronic and thermal Energies -1019.766707 Eh
Sum of electronic and thermal Enthalpies -1019.765762 Eh
Sum of electronic and thermal Free Energies -1019.847001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9740 1.0266 -0.2456 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1761 -128.8058 -142.8872 -5.8989 -0.1659 2.7024

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