GENERAL INFO

Title: 000244068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N
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: -944.908015188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 0.1476 -0.6502 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1028 -138.4666 -141.2956 -1.6579 0.1804 3.4570

JOB |

Energies

Energy Value Units
SCF Done: -944.908055328 Eh
Zero-point correction 0.415966 Eh
Thermal correction to Energy 0.436695 Eh
Thermal correction to Enthalpy 0.437639 Eh
Thermal correction to Gibbs Free Energy 0.366196 Eh
Sum of electronic and zero-point Energies -944.492089 Eh
Sum of electronic and thermal Energies -944.471360 Eh
Sum of electronic and thermal Enthalpies -944.470416 Eh
Sum of electronic and thermal Free Energies -944.541859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6241 0.3882 0.5605 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4261 -136.4816 -143.3908 1.1299 -1.0961 -1.5074

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