GENERAL INFO

Title: 000264495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25N
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: -1097.13240001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.7735 1.2231 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0100 -156.0262 -165.2825 -3.2458 -1.7134 -3.0803

JOB |

Energies

Energy Value Units
SCF Done: -1097.13238114 Eh
Zero-point correction 0.434154 Eh
Thermal correction to Energy 0.459482 Eh
Thermal correction to Enthalpy 0.460427 Eh
Thermal correction to Gibbs Free Energy 0.375594 Eh
Sum of electronic and zero-point Energies -1096.698227 Eh
Sum of electronic and thermal Energies -1096.672899 Eh
Sum of electronic and thermal Enthalpies -1096.671955 Eh
Sum of electronic and thermal Free Energies -1096.756787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9654 0.8755 1.0897 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2483 -155.5317 -165.9374 -2.3646 2.3126 1.6872

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