GENERAL INFO

Title: 000054098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.161621588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3743 0.3475 -1.5838 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1772 -135.4822 -139.1889 -0.7641 0.1101 -1.8382

JOB |

Energies

Energy Value Units
SCF Done: -983.161615259 Eh
Zero-point correction 0.436165 Eh
Thermal correction to Energy 0.457872 Eh
Thermal correction to Enthalpy 0.458816 Eh
Thermal correction to Gibbs Free Energy 0.384568 Eh
Sum of electronic and zero-point Energies -982.725451 Eh
Sum of electronic and thermal Energies -982.703744 Eh
Sum of electronic and thermal Enthalpies -982.702800 Eh
Sum of electronic and thermal Free Energies -982.777047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3652 0.2791 -1.6046 2.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8401 -135.4410 -139.1769 -0.5234 -0.1745 -1.8857

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