GENERAL INFO

Title: 000250256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.385390175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4382 -2.7100 0.4022 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6460 -128.1311 -110.0758 -9.4238 14.2223 7.2768

JOB |

Energies

Energy Value Units
SCF Done: -973.385408885 Eh
Zero-point correction 0.291115 Eh
Thermal correction to Energy 0.311409 Eh
Thermal correction to Enthalpy 0.312353 Eh
Thermal correction to Gibbs Free Energy 0.239569 Eh
Sum of electronic and zero-point Energies -973.094294 Eh
Sum of electronic and thermal Energies -973.074000 Eh
Sum of electronic and thermal Enthalpies -973.073056 Eh
Sum of electronic and thermal Free Energies -973.145840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2358 -2.8564 0.5414 3.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5939 -125.8537 -109.6406 -11.1954 15.8510 5.8168

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