GENERAL INFO

Title: 000048185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.620702976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 0.4682 0.3563 0.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8679 -97.4783 -94.8952 -1.9680 -3.4669 6.2062

JOB |

Energies

Energy Value Units
SCF Done: -781.620701682 Eh
Zero-point correction 0.226121 Eh
Thermal correction to Energy 0.240957 Eh
Thermal correction to Enthalpy 0.241901 Eh
Thermal correction to Gibbs Free Energy 0.182248 Eh
Sum of electronic and zero-point Energies -781.394581 Eh
Sum of electronic and thermal Energies -781.379745 Eh
Sum of electronic and thermal Enthalpies -781.378801 Eh
Sum of electronic and thermal Free Energies -781.438454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1697 -0.4750 0.3534 0.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0298 -97.2587 -94.9179 -2.3622 3.3178 -6.3514

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