GENERAL INFO

Title: 000003510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 1
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: -993.233617795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3508 4.2435 0.2044 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1062 -127.8709 -138.2487 7.3429 0.7811 -0.0741

JOB |

Energies

Energy Value Units
SCF Done: -993.233494753 Eh
Zero-point correction 0.396894 Eh
Thermal correction to Energy 0.416798 Eh
Thermal correction to Enthalpy 0.417742 Eh
Thermal correction to Gibbs Free Energy 0.348085 Eh
Sum of electronic and zero-point Energies -992.836601 Eh
Sum of electronic and thermal Energies -992.816697 Eh
Sum of electronic and thermal Enthalpies -992.815752 Eh
Sum of electronic and thermal Free Energies -992.885410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 4.2293 0.0582 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2412 -128.3133 -138.1857 -7.8933 0.4949 0.6751

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