GENERAL INFO

Title: 000185952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.142554176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 0.4262 0.0117 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7264 -114.7790 -99.4345 -2.4315 -0.0807 -0.5431

JOB |

Energies

Energy Value Units
SCF Done: -749.142555395 Eh
Zero-point correction 0.306134 Eh
Thermal correction to Energy 0.321475 Eh
Thermal correction to Enthalpy 0.322419 Eh
Thermal correction to Gibbs Free Energy 0.263297 Eh
Sum of electronic and zero-point Energies -748.836421 Eh
Sum of electronic and thermal Energies -748.821080 Eh
Sum of electronic and thermal Enthalpies -748.820136 Eh
Sum of electronic and thermal Free Energies -748.879259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9555 -0.4147 0.0124 1.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5158 -114.8275 -99.4358 -2.2158 0.0776 0.5626

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