GENERAL INFO

Title: 000297103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.466471726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9120 0.8155 -2.0281 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2388 -109.5444 -121.3862 -2.4519 7.1363 4.8688

JOB |

Energies

Energy Value Units
SCF Done: -937.466551650 Eh
Zero-point correction 0.317383 Eh
Thermal correction to Energy 0.336164 Eh
Thermal correction to Enthalpy 0.337108 Eh
Thermal correction to Gibbs Free Energy 0.268581 Eh
Sum of electronic and zero-point Energies -937.149169 Eh
Sum of electronic and thermal Energies -937.130388 Eh
Sum of electronic and thermal Enthalpies -937.129443 Eh
Sum of electronic and thermal Free Energies -937.197971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0333 0.0937 2.1291 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7042 -108.0707 -123.8528 -0.7771 -6.1980 -2.0737

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