GENERAL INFO

Title: 000210263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 2
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: -856.104493732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1179 2.7886 -0.9983 4.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7808 -94.6475 -102.9788 -3.2143 16.0229 -2.2103

JOB |

Energies

Energy Value Units
SCF Done: -856.104492202 Eh
Zero-point correction 0.269227 Eh
Thermal correction to Energy 0.286307 Eh
Thermal correction to Enthalpy 0.287251 Eh
Thermal correction to Gibbs Free Energy 0.223268 Eh
Sum of electronic and zero-point Energies -855.835265 Eh
Sum of electronic and thermal Energies -855.818185 Eh
Sum of electronic and thermal Enthalpies -855.817241 Eh
Sum of electronic and thermal Free Energies -855.881224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4463 2.2969 -1.1620 4.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4461 -94.6725 -103.9562 1.0145 16.1135 -4.6140

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