GENERAL INFO

Title: 000231653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO6
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: -1086.57706813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1403 2.9954 1.7741 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6214 -136.3060 -127.0773 -1.5972 0.7622 -1.7358

JOB |

Energies

Energy Value Units
SCF Done: -1086.57705357 Eh
Zero-point correction 0.299466 Eh
Thermal correction to Energy 0.321522 Eh
Thermal correction to Enthalpy 0.322467 Eh
Thermal correction to Gibbs Free Energy 0.245972 Eh
Sum of electronic and zero-point Energies -1086.277588 Eh
Sum of electronic and thermal Energies -1086.255531 Eh
Sum of electronic and thermal Enthalpies -1086.254587 Eh
Sum of electronic and thermal Free Energies -1086.331082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4558 3.0675 1.1242 4.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6476 -134.5640 -126.5731 -4.7440 2.6818 0.5115

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