GENERAL INFO

Title: 000097799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.288046502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 2.8923 -2.7842 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1057 -88.5603 -78.4084 -0.1091 3.1955 7.2622

JOB |

Energies

Energy Value Units
SCF Done: -520.288057279 Eh
Zero-point correction 0.236169 Eh
Thermal correction to Energy 0.249528 Eh
Thermal correction to Enthalpy 0.250473 Eh
Thermal correction to Gibbs Free Energy 0.194579 Eh
Sum of electronic and zero-point Energies -520.051888 Eh
Sum of electronic and thermal Energies -520.038529 Eh
Sum of electronic and thermal Enthalpies -520.037585 Eh
Sum of electronic and thermal Free Energies -520.093478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 -4.0305 -0.0217 4.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6674 -91.0278 -76.1391 -0.9785 -2.2024 5.1832

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