GENERAL INFO

Title: 000230348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.667126915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1531 -3.3867 -0.0008 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0421 -104.5403 -101.0656 -12.1688 0.0000 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -820.667123447 Eh
Zero-point correction 0.239422 Eh
Thermal correction to Energy 0.254575 Eh
Thermal correction to Enthalpy 0.255520 Eh
Thermal correction to Gibbs Free Energy 0.195468 Eh
Sum of electronic and zero-point Energies -820.427702 Eh
Sum of electronic and thermal Energies -820.412548 Eh
Sum of electronic and thermal Enthalpies -820.411604 Eh
Sum of electronic and thermal Free Energies -820.471655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1687 3.3814 0.0067 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2004 -104.5171 -101.0657 -11.6607 -0.0266 -0.0198

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