GENERAL INFO

Title: 000088488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 4
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: -782.836250279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -0.7791 0.2684 1.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1418 -78.5319 -97.3854 -16.7734 1.1212 -2.0418

JOB |

Energies

Energy Value Units
SCF Done: -782.836256276 Eh
Zero-point correction 0.247859 Eh
Thermal correction to Energy 0.264668 Eh
Thermal correction to Enthalpy 0.265613 Eh
Thermal correction to Gibbs Free Energy 0.203450 Eh
Sum of electronic and zero-point Energies -782.588397 Eh
Sum of electronic and thermal Energies -782.571588 Eh
Sum of electronic and thermal Enthalpies -782.570644 Eh
Sum of electronic and thermal Free Energies -782.632806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6005 -0.7955 0.2450 1.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5850 -77.8511 -97.4642 -16.8077 0.6309 -1.5262

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