GENERAL INFO

Title: 000284871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2
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: -690.958793964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 2.1706 0.8674 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3054 -95.0871 -98.8748 -3.9886 -4.4221 1.0684

JOB |

Energies

Energy Value Units
SCF Done: -690.958798111 Eh
Zero-point correction 0.294225 Eh
Thermal correction to Energy 0.310328 Eh
Thermal correction to Enthalpy 0.311272 Eh
Thermal correction to Gibbs Free Energy 0.249256 Eh
Sum of electronic and zero-point Energies -690.664573 Eh
Sum of electronic and thermal Energies -690.648470 Eh
Sum of electronic and thermal Enthalpies -690.647526 Eh
Sum of electronic and thermal Free Energies -690.709542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 2.1464 -0.8674 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6979 -95.5489 -99.4170 3.9053 -4.8131 -0.7982

Report data Creative Commons License
This HTML file Creative Commons License