GENERAL INFO

Title: 000037083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1173.80161603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7386 -0.1390 2.1376 2.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2097 -155.7321 -159.1663 3.7668 -11.4541 3.4158

JOB |

Energies

Energy Value Units
SCF Done: -1173.80168663 Eh
Zero-point correction 0.491268 Eh
Thermal correction to Energy 0.517717 Eh
Thermal correction to Enthalpy 0.518662 Eh
Thermal correction to Gibbs Free Energy 0.436040 Eh
Sum of electronic and zero-point Energies -1173.310418 Eh
Sum of electronic and thermal Energies -1173.283969 Eh
Sum of electronic and thermal Enthalpies -1173.283025 Eh
Sum of electronic and thermal Free Energies -1173.365646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 -0.3681 -2.1012 2.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0821 -156.3616 -158.8624 -4.5871 -11.1888 -3.6740

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