GENERAL INFO

Title: 000255678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO6
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: -1048.51797524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2850 -2.3767 0.6689 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5615 -123.8034 -110.4211 10.8385 0.6641 5.7903

JOB |

Energies

Energy Value Units
SCF Done: -1048.51799595 Eh
Zero-point correction 0.292438 Eh
Thermal correction to Energy 0.315428 Eh
Thermal correction to Enthalpy 0.316372 Eh
Thermal correction to Gibbs Free Energy 0.237927 Eh
Sum of electronic and zero-point Energies -1048.225558 Eh
Sum of electronic and thermal Energies -1048.202568 Eh
Sum of electronic and thermal Enthalpies -1048.201624 Eh
Sum of electronic and thermal Free Energies -1048.280069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5428 0.4743 2.1513 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6846 -108.1987 -123.4064 5.3533 8.9821 -1.5956

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