GENERAL INFO

Title: 000218060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N
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: -982.932220701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3145 0.8423 0.0646 0.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5367 -137.5267 -145.6642 1.6224 -2.7834 2.5956

JOB |

Energies

Energy Value Units
SCF Done: -982.932281408 Eh
Zero-point correction 0.421675 Eh
Thermal correction to Energy 0.442644 Eh
Thermal correction to Enthalpy 0.443588 Eh
Thermal correction to Gibbs Free Energy 0.369197 Eh
Sum of electronic and zero-point Energies -982.510606 Eh
Sum of electronic and thermal Energies -982.489637 Eh
Sum of electronic and thermal Enthalpies -982.488693 Eh
Sum of electronic and thermal Free Energies -982.563084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 0.8378 0.0638 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6137 -136.9867 -146.1042 -1.3835 -2.9763 -1.3594

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