GENERAL INFO

Title: 000206046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.367683084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9049 -1.5489 1.1824 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2074 -122.0632 -112.8441 2.7314 8.4068 0.5886

JOB |

Energies

Energy Value Units
SCF Done: -900.367663093 Eh
Zero-point correction 0.314994 Eh
Thermal correction to Energy 0.335749 Eh
Thermal correction to Enthalpy 0.336693 Eh
Thermal correction to Gibbs Free Energy 0.262522 Eh
Sum of electronic and zero-point Energies -900.052669 Eh
Sum of electronic and thermal Energies -900.031915 Eh
Sum of electronic and thermal Enthalpies -900.030970 Eh
Sum of electronic and thermal Free Energies -900.105141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8933 1.8147 0.7713 4.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9973 -121.4707 -113.3605 0.1262 -8.3475 1.4777

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