GENERAL INFO

Title: 000138516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72047
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: -748.895005821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2322 2.3774 3.0788 4.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4630 -108.3444 -99.8226 -3.4022 -0.2044 -6.7387

JOB |

Energies

Energy Value Units
SCF Done: -748.894930909 Eh
Zero-point correction 0.288816 Eh
Thermal correction to Energy 0.304093 Eh
Thermal correction to Enthalpy 0.305037 Eh
Thermal correction to Gibbs Free Energy 0.243490 Eh
Sum of electronic and zero-point Energies -748.606115 Eh
Sum of electronic and thermal Energies -748.590838 Eh
Sum of electronic and thermal Enthalpies -748.589894 Eh
Sum of electronic and thermal Free Energies -748.651441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 -2.7101 2.6345 4.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8016 -109.4884 -101.6129 -3.7561 -2.8440 4.7858

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