GENERAL INFO

Title: 000125935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -597.521441476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 -0.5953 0.9871 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7786 -83.3310 -94.6876 -0.2887 -1.1850 -0.6107

JOB |

Energies

Energy Value Units
SCF Done: -597.521438476 Eh
Zero-point correction 0.270210 Eh
Thermal correction to Energy 0.284513 Eh
Thermal correction to Enthalpy 0.285458 Eh
Thermal correction to Gibbs Free Energy 0.228445 Eh
Sum of electronic and zero-point Energies -597.251229 Eh
Sum of electronic and thermal Energies -597.236925 Eh
Sum of electronic and thermal Enthalpies -597.235981 Eh
Sum of electronic and thermal Free Energies -597.292993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.6143 0.9766 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7601 -83.3808 -94.7342 -0.2731 1.1054 0.3301

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