GENERAL INFO

Title: 000215182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.49636068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3662 1.1777 1.8018 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1438 -146.6679 -150.3063 11.1403 -5.9954 1.0129

JOB |

Energies

Energy Value Units
SCF Done: -1059.49637910 Eh
Zero-point correction 0.460930 Eh
Thermal correction to Energy 0.484978 Eh
Thermal correction to Enthalpy 0.485923 Eh
Thermal correction to Gibbs Free Energy 0.403690 Eh
Sum of electronic and zero-point Energies -1059.035449 Eh
Sum of electronic and thermal Energies -1059.011401 Eh
Sum of electronic and thermal Enthalpies -1059.010457 Eh
Sum of electronic and thermal Free Energies -1059.092689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3542 1.6387 -1.4074 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9110 -146.7233 -150.3506 -8.9565 -9.0974 0.1384

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