GENERAL INFO

Title: 000142514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 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: -557.353276830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6528 -2.1970 -2.4603 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1611 -75.0649 -83.4320 -4.8266 -8.5275 -1.8733

JOB |

Energies

Energy Value Units
SCF Done: -557.353258257 Eh
Zero-point correction 0.233085 Eh
Thermal correction to Energy 0.247173 Eh
Thermal correction to Enthalpy 0.248117 Eh
Thermal correction to Gibbs Free Energy 0.191602 Eh
Sum of electronic and zero-point Energies -557.120173 Eh
Sum of electronic and thermal Energies -557.106085 Eh
Sum of electronic and thermal Enthalpies -557.105141 Eh
Sum of electronic and thermal Free Energies -557.161656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4779 2.5327 -2.1603 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9778 -73.9997 -83.5255 -6.6925 7.2380 2.1797

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