GENERAL INFO

Title: 000142481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.253925631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4575 0.4329 -0.1823 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3815 -66.5626 -77.0480 -0.0610 2.2284 1.5155

JOB |

Energies

Energy Value Units
SCF Done: -482.253924786 Eh
Zero-point correction 0.234505 Eh
Thermal correction to Energy 0.245487 Eh
Thermal correction to Enthalpy 0.246431 Eh
Thermal correction to Gibbs Free Energy 0.196769 Eh
Sum of electronic and zero-point Energies -482.019420 Eh
Sum of electronic and thermal Energies -482.008438 Eh
Sum of electronic and thermal Enthalpies -482.007494 Eh
Sum of electronic and thermal Free Energies -482.057156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4618 -0.4247 -0.1422 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0500 -66.6963 -76.9503 -0.0968 -2.1429 -1.9339

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