GENERAL INFO

Title: 000185598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 4
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: -1013.54378795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0735 0.6476 -1.4567 3.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5325 -127.9667 -124.3697 -11.0141 -0.6012 -2.0604

JOB |

Energies

Energy Value Units
SCF Done: -1013.54375067 Eh
Zero-point correction 0.327617 Eh
Thermal correction to Energy 0.348280 Eh
Thermal correction to Enthalpy 0.349225 Eh
Thermal correction to Gibbs Free Energy 0.275230 Eh
Sum of electronic and zero-point Energies -1013.216133 Eh
Sum of electronic and thermal Energies -1013.195470 Eh
Sum of electronic and thermal Enthalpies -1013.194526 Eh
Sum of electronic and thermal Free Energies -1013.268520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0840 -0.8903 1.2974 3.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6991 -127.5276 -125.2797 10.5161 1.9181 -2.6455

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