GENERAL INFO

Title: 000228376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2
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: -693.298778343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -1.4812 -4.5006 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2114 -104.2134 -114.2387 2.2354 2.1290 -8.7236

JOB |

Energies

Energy Value Units
SCF Done: -693.298787579 Eh
Zero-point correction 0.335386 Eh
Thermal correction to Energy 0.354286 Eh
Thermal correction to Enthalpy 0.355230 Eh
Thermal correction to Gibbs Free Energy 0.282907 Eh
Sum of electronic and zero-point Energies -692.963402 Eh
Sum of electronic and thermal Energies -692.944501 Eh
Sum of electronic and thermal Enthalpies -692.943557 Eh
Sum of electronic and thermal Free Energies -693.015881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1084 -4.0099 -2.5214 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3381 -108.9236 -109.4939 -3.1113 -3.6172 -10.2525

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