GENERAL INFO

Title: 000216680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N
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: -868.758149661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2345 -0.4431 0.7172 0.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3313 -122.9517 -130.3267 -5.3867 -4.8135 -1.5158

JOB |

Energies

Energy Value Units
SCF Done: -868.758226485 Eh
Zero-point correction 0.400795 Eh
Thermal correction to Energy 0.421568 Eh
Thermal correction to Enthalpy 0.422512 Eh
Thermal correction to Gibbs Free Energy 0.350625 Eh
Sum of electronic and zero-point Energies -868.357431 Eh
Sum of electronic and thermal Energies -868.336658 Eh
Sum of electronic and thermal Enthalpies -868.335714 Eh
Sum of electronic and thermal Free Energies -868.407602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2632 0.4592 -0.6970 0.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4365 -123.0762 -130.1673 5.3630 5.0945 -1.3058

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