GENERAL INFO

Title: 000015397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12467
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: -820.587746585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5211 -0.3482 0.5901 7.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3955 -97.8207 -104.9312 5.8001 10.4510 -1.7706

JOB |

Energies

Energy Value Units
SCF Done: -820.587748429 Eh
Zero-point correction 0.236809 Eh
Thermal correction to Energy 0.252635 Eh
Thermal correction to Enthalpy 0.253579 Eh
Thermal correction to Gibbs Free Energy 0.190988 Eh
Sum of electronic and zero-point Energies -820.350939 Eh
Sum of electronic and thermal Energies -820.335113 Eh
Sum of electronic and thermal Enthalpies -820.334169 Eh
Sum of electronic and thermal Free Energies -820.396760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5330 -0.1952 -0.4992 7.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2038 -98.9222 -104.5480 -8.1202 -9.6935 -2.5605

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