GENERAL INFO

Title: 000285264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.684085311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 -1.1805 -0.2103 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0370 -86.7557 -97.9798 2.1425 0.7644 -1.7525

JOB |

Energies

Energy Value Units
SCF Done: -635.684100563 Eh
Zero-point correction 0.278996 Eh
Thermal correction to Energy 0.293421 Eh
Thermal correction to Enthalpy 0.294365 Eh
Thermal correction to Gibbs Free Energy 0.237231 Eh
Sum of electronic and zero-point Energies -635.405104 Eh
Sum of electronic and thermal Energies -635.390680 Eh
Sum of electronic and thermal Enthalpies -635.389735 Eh
Sum of electronic and thermal Free Energies -635.446870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6632 -1.0931 0.3360 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8371 -86.4417 -98.1867 -1.7691 1.2999 -0.1087

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