GENERAL INFO

Title: 000222977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.098726335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0606 -1.6240 1.3698 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2355 -93.1804 -104.1169 3.7620 -0.5880 -7.0736

JOB |

Energies

Energy Value Units
SCF Done: -823.098754992 Eh
Zero-point correction 0.284338 Eh
Thermal correction to Energy 0.302035 Eh
Thermal correction to Enthalpy 0.302979 Eh
Thermal correction to Gibbs Free Energy 0.236671 Eh
Sum of electronic and zero-point Energies -822.814417 Eh
Sum of electronic and thermal Energies -822.796720 Eh
Sum of electronic and thermal Enthalpies -822.795776 Eh
Sum of electronic and thermal Free Energies -822.862084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1826 -1.1993 1.4380 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9832 -98.0802 -103.3736 -9.0909 -3.8864 6.6142

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