GENERAL INFO

Title: 000197708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 5
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: -1049.42108919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1418 3.7605 -1.2559 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7105 -116.4308 -131.1789 -11.7911 8.4534 -1.8573

JOB |

Energies

Energy Value Units
SCF Done: -1049.42104815 Eh
Zero-point correction 0.302991 Eh
Thermal correction to Energy 0.322359 Eh
Thermal correction to Enthalpy 0.323303 Eh
Thermal correction to Gibbs Free Energy 0.255738 Eh
Sum of electronic and zero-point Energies -1049.118057 Eh
Sum of electronic and thermal Energies -1049.098689 Eh
Sum of electronic and thermal Enthalpies -1049.097745 Eh
Sum of electronic and thermal Free Energies -1049.165311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 3.6383 -1.4313 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7887 -117.1546 -130.9086 -10.6725 8.8754 -2.5836

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