GENERAL INFO

Title: 000172709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1162.97317590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3674 -0.3052 1.2600 20.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
147.3575 -153.2328 -165.4402 -21.8444 52.1037 -1.8638

JOB |

Energies

Energy Value Units
SCF Done: -1162.97312739 Eh
Zero-point correction 0.436042 Eh
Thermal correction to Energy 0.463227 Eh
Thermal correction to Enthalpy 0.464171 Eh
Thermal correction to Gibbs Free Energy 0.374831 Eh
Sum of electronic and zero-point Energies -1162.537086 Eh
Sum of electronic and thermal Energies -1162.509901 Eh
Sum of electronic and thermal Enthalpies -1162.508956 Eh
Sum of electronic and thermal Free Energies -1162.598297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5573 0.7644 -0.2461 19.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
130.6461 -154.0452 -154.8561 80.4133 -6.1557 -1.8412

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