GENERAL INFO

Title: 000201256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -1084.65848628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8541 1.1990 0.1020 1.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4387 -139.3402 -129.1154 -10.7480 -17.5590 7.0792

JOB |

Energies

Energy Value Units
SCF Done: -1084.65855318 Eh
Zero-point correction 0.317392 Eh
Thermal correction to Energy 0.338778 Eh
Thermal correction to Enthalpy 0.339722 Eh
Thermal correction to Gibbs Free Energy 0.265860 Eh
Sum of electronic and zero-point Energies -1084.341161 Eh
Sum of electronic and thermal Energies -1084.319775 Eh
Sum of electronic and thermal Enthalpies -1084.318831 Eh
Sum of electronic and thermal Free Energies -1084.392694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -0.5173 -1.1238 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3228 -124.4543 -142.4078 -20.8638 -1.0263 0.6068

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