GENERAL INFO

Title: 000094594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61657
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: -670.310876974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9663 0.4309 -0.6677 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8509 -79.6404 -102.8654 1.7114 -5.2095 4.0705

JOB |

Energies

Energy Value Units
SCF Done: -670.310873651 Eh
Zero-point correction 0.230539 Eh
Thermal correction to Energy 0.244644 Eh
Thermal correction to Enthalpy 0.245588 Eh
Thermal correction to Gibbs Free Energy 0.187909 Eh
Sum of electronic and zero-point Energies -670.080335 Eh
Sum of electronic and thermal Energies -670.066230 Eh
Sum of electronic and thermal Enthalpies -670.065286 Eh
Sum of electronic and thermal Free Energies -670.122965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9689 0.4393 -0.6545 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3252 -79.4752 -103.1213 1.6402 -4.8076 3.6739

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