GENERAL INFO

Title: 000003313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 3
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: -941.989435692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2643 3.0584 0.1133 4.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7037 -129.3609 -123.0697 -3.6137 6.8181 -0.8033

JOB |

Energies

Energy Value Units
SCF Done: -941.989466128 Eh
Zero-point correction 0.389723 Eh
Thermal correction to Energy 0.411218 Eh
Thermal correction to Enthalpy 0.412162 Eh
Thermal correction to Gibbs Free Energy 0.338647 Eh
Sum of electronic and zero-point Energies -941.599743 Eh
Sum of electronic and thermal Energies -941.578249 Eh
Sum of electronic and thermal Enthalpies -941.577304 Eh
Sum of electronic and thermal Free Energies -941.650819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4014 2.7582 -0.9184 4.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3636 -127.8592 -125.8130 6.7392 5.0057 2.0472

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