GENERAL INFO

Title: 000069445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 2
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: -998.213445723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -0.9755 0.7329 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8861 -111.1370 -144.6837 2.7638 4.0263 5.3697

JOB |

Energies

Energy Value Units
SCF Done: -998.213445420 Eh
Zero-point correction 0.400638 Eh
Thermal correction to Energy 0.421888 Eh
Thermal correction to Enthalpy 0.422833 Eh
Thermal correction to Gibbs Free Energy 0.350386 Eh
Sum of electronic and zero-point Energies -997.812808 Eh
Sum of electronic and thermal Energies -997.791557 Eh
Sum of electronic and thermal Enthalpies -997.790613 Eh
Sum of electronic and thermal Free Energies -997.863060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7023 -1.1525 0.6990 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7627 -109.9233 -145.2212 8.2143 1.4563 4.0263

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