GENERAL INFO

Title: 000017361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.719964959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7033 -2.2214 -1.1243 24.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
59.8866 -132.2874 -131.4893 -12.6389 -2.3632 7.0725

JOB |

Energies

Energy Value Units
SCF Done: -984.719924119 Eh
Zero-point correction 0.468570 Eh
Thermal correction to Energy 0.493533 Eh
Thermal correction to Enthalpy 0.494478 Eh
Thermal correction to Gibbs Free Energy 0.409548 Eh
Sum of electronic and zero-point Energies -984.251354 Eh
Sum of electronic and thermal Energies -984.226391 Eh
Sum of electronic and thermal Enthalpies -984.225447 Eh
Sum of electronic and thermal Free Energies -984.310376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0129 1.5313 0.9577 23.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
43.1668 -127.5925 -136.8688 5.1830 3.0132 5.2751

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