GENERAL INFO

Title: 000050536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -934.102085819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2297 2.2275 0.2058 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3770 -107.5948 -108.9085 -4.2792 17.1804 2.9135

JOB |

Energies

Energy Value Units
SCF Done: -934.102093820 Eh
Zero-point correction 0.261264 Eh
Thermal correction to Energy 0.281210 Eh
Thermal correction to Enthalpy 0.282154 Eh
Thermal correction to Gibbs Free Energy 0.208809 Eh
Sum of electronic and zero-point Energies -933.840829 Eh
Sum of electronic and thermal Energies -933.820884 Eh
Sum of electronic and thermal Enthalpies -933.819940 Eh
Sum of electronic and thermal Free Energies -933.893285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4696 1.9484 -0.2943 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4515 -106.9175 -109.4441 6.2615 16.6994 -1.1335

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