GENERAL INFO

Title: 000272070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N
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: -755.802094116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7283 -0.1637 0.3979 0.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7881 -113.8725 -118.1647 -4.6947 3.9371 -1.3309

JOB |

Energies

Energy Value Units
SCF Done: -755.802107714 Eh
Zero-point correction 0.408569 Eh
Thermal correction to Energy 0.427042 Eh
Thermal correction to Enthalpy 0.427986 Eh
Thermal correction to Gibbs Free Energy 0.361178 Eh
Sum of electronic and zero-point Energies -755.393539 Eh
Sum of electronic and thermal Energies -755.375066 Eh
Sum of electronic and thermal Enthalpies -755.374122 Eh
Sum of electronic and thermal Free Energies -755.440930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7367 -0.1748 -0.3768 0.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9143 -113.8417 -118.4052 4.8528 3.5879 1.0248

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