GENERAL INFO

Title: 000210672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.063008078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 -1.8898 -0.7740 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5516 -103.7594 -113.3245 2.3832 -4.0018 -2.2910

JOB |

Energies

Energy Value Units
SCF Done: -840.063003389 Eh
Zero-point correction 0.281733 Eh
Thermal correction to Energy 0.298160 Eh
Thermal correction to Enthalpy 0.299104 Eh
Thermal correction to Gibbs Free Energy 0.235998 Eh
Sum of electronic and zero-point Energies -839.781271 Eh
Sum of electronic and thermal Energies -839.764844 Eh
Sum of electronic and thermal Enthalpies -839.763900 Eh
Sum of electronic and thermal Free Energies -839.827005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 1.8266 -0.9172 2.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5939 -103.6545 -113.6030 3.0134 3.7011 1.6432

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