GENERAL INFO

Title: 000021052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.392284675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4273 -3.5000 2.3592 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4996 -95.6045 -95.3374 -0.8676 6.8832 -0.2675

JOB |

Energies

Energy Value Units
SCF Done: -670.392276995 Eh
Zero-point correction 0.231577 Eh
Thermal correction to Energy 0.245643 Eh
Thermal correction to Enthalpy 0.246587 Eh
Thermal correction to Gibbs Free Energy 0.190559 Eh
Sum of electronic and zero-point Energies -670.160700 Eh
Sum of electronic and thermal Energies -670.146634 Eh
Sum of electronic and thermal Enthalpies -670.145690 Eh
Sum of electronic and thermal Free Energies -670.201718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1610 -4.4740 0.2936 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6700 -95.4673 -96.0012 3.1610 3.3100 0.2828

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