GENERAL INFO

Title: 000094894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61436
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: -557.422428081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1369 -2.0487 0.9283 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8674 -74.0685 -77.6841 -8.9592 -1.8107 0.9662

JOB |

Energies

Energy Value Units
SCF Done: -557.422439178 Eh
Zero-point correction 0.236565 Eh
Thermal correction to Energy 0.248935 Eh
Thermal correction to Enthalpy 0.249880 Eh
Thermal correction to Gibbs Free Energy 0.195856 Eh
Sum of electronic and zero-point Energies -557.185875 Eh
Sum of electronic and thermal Energies -557.173504 Eh
Sum of electronic and thermal Enthalpies -557.172560 Eh
Sum of electronic and thermal Free Energies -557.226583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1188 1.9897 -1.1027 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0739 -73.7990 -77.7918 8.4670 1.1039 1.2871

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