GENERAL INFO

Title: 000260733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N
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: -753.325740995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3212 3.2120 1.8385 3.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4127 -127.2283 -113.9792 -12.7845 -3.7580 -2.1493

JOB |

Energies

Energy Value Units
SCF Done: -753.325727112 Eh
Zero-point correction 0.362568 Eh
Thermal correction to Energy 0.378374 Eh
Thermal correction to Enthalpy 0.379318 Eh
Thermal correction to Gibbs Free Energy 0.318757 Eh
Sum of electronic and zero-point Energies -752.963159 Eh
Sum of electronic and thermal Energies -752.947354 Eh
Sum of electronic and thermal Enthalpies -752.946409 Eh
Sum of electronic and thermal Free Energies -753.006970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 -3.2471 -1.7839 3.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0559 -127.7139 -113.9611 12.7266 3.5903 -2.0340

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