GENERAL INFO

Title: 000026278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17159
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: -1002.53792656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0374 0.8110 -0.0324 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1437 -146.0619 -144.9258 0.1278 4.5811 -0.8694

JOB |

Energies

Energy Value Units
SCF Done: -1002.53790012 Eh
Zero-point correction 0.478161 Eh
Thermal correction to Energy 0.500338 Eh
Thermal correction to Enthalpy 0.501282 Eh
Thermal correction to Gibbs Free Energy 0.425191 Eh
Sum of electronic and zero-point Energies -1002.059739 Eh
Sum of electronic and thermal Energies -1002.037562 Eh
Sum of electronic and thermal Enthalpies -1002.036618 Eh
Sum of electronic and thermal Free Energies -1002.112709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0268 0.8256 -0.0094 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2742 -145.9303 -145.0682 -0.0130 4.6028 0.9738

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