GENERAL INFO

Title: 000268663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164256
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: -900.411458762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7357 1.6400 -0.2719 1.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9170 -106.8555 -126.4617 1.2662 8.7156 1.7489

JOB |

Energies

Energy Value Units
SCF Done: -900.411505786 Eh
Zero-point correction 0.321622 Eh
Thermal correction to Energy 0.339190 Eh
Thermal correction to Enthalpy 0.340134 Eh
Thermal correction to Gibbs Free Energy 0.275701 Eh
Sum of electronic and zero-point Energies -900.089884 Eh
Sum of electronic and thermal Energies -900.072316 Eh
Sum of electronic and thermal Enthalpies -900.071372 Eh
Sum of electronic and thermal Free Energies -900.135805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3651 1.0085 -0.6517 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7024 -111.1099 -127.7542 3.9232 4.8211 -5.6150

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