GENERAL INFO

Title: 000067066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -819.672012570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5055 -0.3103 3.5170 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5380 -75.5144 -103.4336 -4.2110 0.8548 -2.3567

JOB |

Energies

Energy Value Units
SCF Done: -819.672005706 Eh
Zero-point correction 0.229379 Eh
Thermal correction to Energy 0.245694 Eh
Thermal correction to Enthalpy 0.246638 Eh
Thermal correction to Gibbs Free Energy 0.181862 Eh
Sum of electronic and zero-point Energies -819.442627 Eh
Sum of electronic and thermal Energies -819.426312 Eh
Sum of electronic and thermal Enthalpies -819.425367 Eh
Sum of electronic and thermal Free Energies -819.490143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 1.8053 -3.4837 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7629 -86.1871 -103.7553 7.4575 -3.7573 -2.2813

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