GENERAL INFO

Title: 000284256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5
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: -1010.20583869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6822 -7.4405 -2.4646 10.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5574 -127.5756 -128.8792 9.0374 -3.8213 -4.3607

JOB |

Energies

Energy Value Units
SCF Done: -1010.20580208 Eh
Zero-point correction 0.274608 Eh
Thermal correction to Energy 0.294710 Eh
Thermal correction to Enthalpy 0.295654 Eh
Thermal correction to Gibbs Free Energy 0.221667 Eh
Sum of electronic and zero-point Energies -1009.931194 Eh
Sum of electronic and thermal Energies -1009.911092 Eh
Sum of electronic and thermal Enthalpies -1009.910148 Eh
Sum of electronic and thermal Free Energies -1009.984135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3267 -8.1169 0.4159 10.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6825 -132.3038 -125.6511 6.3418 -7.4295 -2.9166

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