GENERAL INFO

Title: 000097568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.688853719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1142 -0.1789 -0.3052 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8216 -103.6646 -108.8434 2.6277 1.3277 -0.5567

JOB |

Energies

Energy Value Units
SCF Done: -820.688857292 Eh
Zero-point correction 0.239074 Eh
Thermal correction to Energy 0.255248 Eh
Thermal correction to Enthalpy 0.256192 Eh
Thermal correction to Gibbs Free Energy 0.193756 Eh
Sum of electronic and zero-point Energies -820.449783 Eh
Sum of electronic and thermal Energies -820.433609 Eh
Sum of electronic and thermal Enthalpies -820.432665 Eh
Sum of electronic and thermal Free Energies -820.495102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0721 0.0414 0.6193 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0077 -103.7989 -108.4599 -3.1989 -1.6184 -1.1086

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