GENERAL INFO

Title: 000034865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -801.980367038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 -1.2884 -4.6863 4.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -107.7560 -101.0731 -12.6525 -2.4964 -1.1118

JOB |

Energies

Energy Value Units
SCF Done: -801.980386220 Eh
Zero-point correction 0.277038 Eh
Thermal correction to Energy 0.292263 Eh
Thermal correction to Enthalpy 0.293207 Eh
Thermal correction to Gibbs Free Energy 0.233552 Eh
Sum of electronic and zero-point Energies -801.703348 Eh
Sum of electronic and thermal Energies -801.688123 Eh
Sum of electronic and thermal Enthalpies -801.687179 Eh
Sum of electronic and thermal Free Energies -801.746834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -4.4177 -2.0561 4.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6650 -103.9351 -104.1519 -10.4635 8.0377 3.5602

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