GENERAL INFO

Title: 000066830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -840.077031811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3513 2.8088 -0.2751 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1285 -97.2726 -118.1955 -1.9110 0.6551 1.2308

JOB |

Energies

Energy Value Units
SCF Done: -840.077037583 Eh
Zero-point correction 0.280018 Eh
Thermal correction to Energy 0.298036 Eh
Thermal correction to Enthalpy 0.298981 Eh
Thermal correction to Gibbs Free Energy 0.233490 Eh
Sum of electronic and zero-point Energies -839.797019 Eh
Sum of electronic and thermal Energies -839.779001 Eh
Sum of electronic and thermal Enthalpies -839.778057 Eh
Sum of electronic and thermal Free Energies -839.843547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3996 2.8128 -0.1343 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3595 -97.5607 -117.9773 -2.7388 0.7167 1.8265

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