GENERAL INFO

Title: 000255919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N
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: -985.327758638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1727 0.1381 0.1950 7.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2052 -136.7319 -159.0082 -0.9307 0.7270 5.3828

JOB |

Energies

Energy Value Units
SCF Done: -985.327780428 Eh
Zero-point correction 0.462963 Eh
Thermal correction to Energy 0.487625 Eh
Thermal correction to Enthalpy 0.488569 Eh
Thermal correction to Gibbs Free Energy 0.405292 Eh
Sum of electronic and zero-point Energies -984.864818 Eh
Sum of electronic and thermal Energies -984.840155 Eh
Sum of electronic and thermal Enthalpies -984.839211 Eh
Sum of electronic and thermal Free Energies -984.922488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -0.0127 -0.0547 7.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3506 -137.1539 -158.5779 0.5274 -0.2549 6.2446

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