GENERAL INFO

Title: 000049508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5
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: -857.947355498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2351 0.0111 3.7846 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1822 -98.3555 -94.8111 0.0232 -14.9113 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -857.947344333 Eh
Zero-point correction 0.249796 Eh
Thermal correction to Energy 0.267026 Eh
Thermal correction to Enthalpy 0.267970 Eh
Thermal correction to Gibbs Free Energy 0.203645 Eh
Sum of electronic and zero-point Energies -857.697548 Eh
Sum of electronic and thermal Energies -857.680318 Eh
Sum of electronic and thermal Enthalpies -857.679374 Eh
Sum of electronic and thermal Free Energies -857.743699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4019 -0.0093 3.6814 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2406 -98.3551 -93.9321 0.0353 15.0377 0.0010

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