GENERAL INFO

Title: 000115861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -748.851074975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4531 -1.0640 -0.6339 1.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5290 -93.1479 -109.0417 7.0329 0.2800 2.4851

JOB |

Energies

Energy Value Units
SCF Done: -748.851048979 Eh
Zero-point correction 0.289495 Eh
Thermal correction to Energy 0.304912 Eh
Thermal correction to Enthalpy 0.305857 Eh
Thermal correction to Gibbs Free Energy 0.246231 Eh
Sum of electronic and zero-point Energies -748.561554 Eh
Sum of electronic and thermal Energies -748.546136 Eh
Sum of electronic and thermal Enthalpies -748.545192 Eh
Sum of electronic and thermal Free Energies -748.604818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 -1.0787 -0.6440 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7988 -93.8510 -109.0316 7.1376 0.1986 2.4310

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