GENERAL INFO

Title: 000218203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO5
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: -1011.39781774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 -3.9678 0.9617 4.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6533 -109.8182 -126.8471 -11.4618 4.8130 0.8374

JOB |

Energies

Energy Value Units
SCF Done: -1011.39784261 Eh
Zero-point correction 0.296721 Eh
Thermal correction to Energy 0.316712 Eh
Thermal correction to Enthalpy 0.317657 Eh
Thermal correction to Gibbs Free Energy 0.244493 Eh
Sum of electronic and zero-point Energies -1011.101121 Eh
Sum of electronic and thermal Energies -1011.081130 Eh
Sum of electronic and thermal Enthalpies -1011.080186 Eh
Sum of electronic and thermal Free Energies -1011.153350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 -4.1077 0.1125 4.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5715 -108.4524 -125.8159 -12.2422 2.5949 4.0491

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