GENERAL INFO

Title: 000121071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92672
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: -840.079685652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -0.1469 0.2567 0.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2375 -127.6582 -113.6975 6.9141 0.5401 2.6362

JOB |

Energies

Energy Value Units
SCF Done: -840.079698600 Eh
Zero-point correction 0.279866 Eh
Thermal correction to Energy 0.297595 Eh
Thermal correction to Enthalpy 0.298539 Eh
Thermal correction to Gibbs Free Energy 0.231372 Eh
Sum of electronic and zero-point Energies -839.799833 Eh
Sum of electronic and thermal Energies -839.782104 Eh
Sum of electronic and thermal Enthalpies -839.781160 Eh
Sum of electronic and thermal Free Energies -839.848327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 -0.2530 0.1330 0.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3769 -125.8933 -115.4016 6.6852 2.8207 -5.1687

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