GENERAL INFO

Title: 000028652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 3
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: -801.076546025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 0.1222 -0.2002 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0012 -106.7758 -106.7699 -5.5162 0.4755 -0.3035

JOB |

Energies

Energy Value Units
SCF Done: -801.076542555 Eh
Zero-point correction 0.268636 Eh
Thermal correction to Energy 0.284544 Eh
Thermal correction to Enthalpy 0.285488 Eh
Thermal correction to Gibbs Free Energy 0.225788 Eh
Sum of electronic and zero-point Energies -800.807907 Eh
Sum of electronic and thermal Energies -800.791999 Eh
Sum of electronic and thermal Enthalpies -800.791055 Eh
Sum of electronic and thermal Free Energies -800.850755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8410 0.0132 -0.1562 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3662 -107.4634 -106.7617 -5.1389 -1.1192 0.0537

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