GENERAL INFO

Title: 000115558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -802.294043274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2145 1.5312 0.4099 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3113 -98.6712 -109.1038 0.5810 -0.4696 2.7861

JOB |

Energies

Energy Value Units
SCF Done: -802.294044408 Eh
Zero-point correction 0.291740 Eh
Thermal correction to Energy 0.308146 Eh
Thermal correction to Enthalpy 0.309090 Eh
Thermal correction to Gibbs Free Energy 0.248794 Eh
Sum of electronic and zero-point Energies -802.002305 Eh
Sum of electronic and thermal Energies -801.985899 Eh
Sum of electronic and thermal Enthalpies -801.984954 Eh
Sum of electronic and thermal Free Energies -802.045250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -1.5337 0.3655 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5180 -98.5514 -109.2604 0.5164 0.5176 -2.4681

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