GENERAL INFO

Title: 000070381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.636260557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -1.2594 3.2752 3.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4618 -90.5485 -92.6613 0.7288 0.8146 -8.2868

JOB |

Energies

Energy Value Units
SCF Done: -709.636272711 Eh
Zero-point correction 0.260079 Eh
Thermal correction to Energy 0.275419 Eh
Thermal correction to Enthalpy 0.276363 Eh
Thermal correction to Gibbs Free Energy 0.215007 Eh
Sum of electronic and zero-point Energies -709.376194 Eh
Sum of electronic and thermal Energies -709.360854 Eh
Sum of electronic and thermal Enthalpies -709.359910 Eh
Sum of electronic and thermal Free Energies -709.421266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.1588 -3.3218 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5494 -91.2896 -92.0700 0.2201 -2.5787 -7.7261

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