GENERAL INFO

Title: 000041978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.787695858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3265 0.0571 -1.1677 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8780 -105.0537 -109.6677 0.0106 0.4479 7.0190

JOB |

Energies

Energy Value Units
SCF Done: -749.787643355 Eh
Zero-point correction 0.295124 Eh
Thermal correction to Energy 0.311165 Eh
Thermal correction to Enthalpy 0.312109 Eh
Thermal correction to Gibbs Free Energy 0.250663 Eh
Sum of electronic and zero-point Energies -749.492520 Eh
Sum of electronic and thermal Energies -749.476478 Eh
Sum of electronic and thermal Enthalpies -749.475534 Eh
Sum of electronic and thermal Free Energies -749.536980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 0.1321 1.1724 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0051 -105.3213 -109.3203 0.3848 1.5935 -6.9059

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