GENERAL INFO

Title: 000026138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.040131459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 0.3722 -1.7986 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9843 -103.5988 -96.8488 5.9843 12.5736 2.4176

JOB |

Energies

Energy Value Units
SCF Done: -822.040060143 Eh
Zero-point correction 0.277685 Eh
Thermal correction to Energy 0.294585 Eh
Thermal correction to Enthalpy 0.295529 Eh
Thermal correction to Gibbs Free Energy 0.231308 Eh
Sum of electronic and zero-point Energies -821.762375 Eh
Sum of electronic and thermal Energies -821.745475 Eh
Sum of electronic and thermal Enthalpies -821.744531 Eh
Sum of electronic and thermal Free Energies -821.808752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5934 -0.6117 1.6781 2.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6919 -104.1225 -97.2549 -4.3909 -12.8655 1.2173

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