GENERAL INFO

Title: 000207810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 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: -823.046203674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0614 0.9466 -0.2833 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8274 -107.6104 -102.5289 5.6090 5.0140 -4.4915

JOB |

Energies

Energy Value Units
SCF Done: -823.046133083 Eh
Zero-point correction 0.283812 Eh
Thermal correction to Energy 0.301354 Eh
Thermal correction to Enthalpy 0.302298 Eh
Thermal correction to Gibbs Free Energy 0.237243 Eh
Sum of electronic and zero-point Energies -822.762321 Eh
Sum of electronic and thermal Energies -822.744779 Eh
Sum of electronic and thermal Enthalpies -822.743835 Eh
Sum of electronic and thermal Free Energies -822.808890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0178 0.9622 -0.4809 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3953 -108.9667 -100.8937 6.9138 3.9955 -2.6859

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