GENERAL INFO

Title: 000144053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2
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: -690.955367552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9921 0.4016 0.4475 3.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1870 -93.8688 -105.7495 2.3738 1.7706 -0.9265

JOB |

Energies

Energy Value Units
SCF Done: -690.955403077 Eh
Zero-point correction 0.294606 Eh
Thermal correction to Energy 0.309662 Eh
Thermal correction to Enthalpy 0.310607 Eh
Thermal correction to Gibbs Free Energy 0.254336 Eh
Sum of electronic and zero-point Energies -690.660797 Eh
Sum of electronic and thermal Energies -690.645741 Eh
Sum of electronic and thermal Enthalpies -690.644796 Eh
Sum of electronic and thermal Free Energies -690.701067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 0.3149 -0.3667 3.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0141 -94.0242 -105.7866 -2.2546 1.3032 1.1715

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