GENERAL INFO

Title: 000037662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1002.55565856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 -0.5666 0.2197 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6313 -146.3256 -147.0705 2.1224 0.9586 -2.1623

JOB |

Energies

Energy Value Units
SCF Done: -1002.55562442 Eh
Zero-point correction 0.476300 Eh
Thermal correction to Energy 0.498537 Eh
Thermal correction to Enthalpy 0.499481 Eh
Thermal correction to Gibbs Free Energy 0.422627 Eh
Sum of electronic and zero-point Energies -1002.079324 Eh
Sum of electronic and thermal Energies -1002.057087 Eh
Sum of electronic and thermal Enthalpies -1002.056143 Eh
Sum of electronic and thermal Free Energies -1002.132997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 -0.0289 0.1202 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3018 -145.4455 -147.2262 1.0124 -1.5113 1.9202

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