GENERAL INFO

Title: 000127262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -788.103157237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7879 -1.1324 1.4033 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4346 -105.5295 -105.1945 -2.0308 -2.4047 2.9654

JOB |

Energies

Energy Value Units
SCF Done: -788.103064962 Eh
Zero-point correction 0.316956 Eh
Thermal correction to Energy 0.333480 Eh
Thermal correction to Enthalpy 0.334424 Eh
Thermal correction to Gibbs Free Energy 0.272861 Eh
Sum of electronic and zero-point Energies -787.786109 Eh
Sum of electronic and thermal Energies -787.769585 Eh
Sum of electronic and thermal Enthalpies -787.768641 Eh
Sum of electronic and thermal Free Energies -787.830204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 1.0813 -1.3815 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8393 -106.4155 -105.1090 3.1915 2.8984 2.7672

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