GENERAL INFO

Title: 000258767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N
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: -869.936588601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 -0.0561 0.0199 0.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4207 -132.4511 -127.4305 1.0134 0.1534 -0.9408

JOB |

Energies

Energy Value Units
SCF Done: -869.936555393 Eh
Zero-point correction 0.420759 Eh
Thermal correction to Energy 0.442537 Eh
Thermal correction to Enthalpy 0.443482 Eh
Thermal correction to Gibbs Free Energy 0.369093 Eh
Sum of electronic and zero-point Energies -869.515796 Eh
Sum of electronic and thermal Energies -869.494018 Eh
Sum of electronic and thermal Enthalpies -869.493074 Eh
Sum of electronic and thermal Free Energies -869.567462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8223 -0.2103 -0.0008 0.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4305 -132.6035 -127.3341 0.6027 -0.0633 0.6388

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