GENERAL INFO

Title: 000060522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 3
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: -861.060864965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 3.1536 -0.2938 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9849 -114.8985 -108.2211 -9.3373 -1.5651 -1.4743

JOB |

Energies

Energy Value Units
SCF Done: -861.060751514 Eh
Zero-point correction 0.293023 Eh
Thermal correction to Energy 0.308205 Eh
Thermal correction to Enthalpy 0.309150 Eh
Thermal correction to Gibbs Free Energy 0.248506 Eh
Sum of electronic and zero-point Energies -860.767728 Eh
Sum of electronic and thermal Energies -860.752546 Eh
Sum of electronic and thermal Enthalpies -860.751602 Eh
Sum of electronic and thermal Free Energies -860.812246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4055 -3.0944 0.2781 3.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1112 -115.0710 -109.2045 -8.1942 3.1041 2.9006

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