GENERAL INFO

Title: 000154238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 4
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: -973.025387522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0793 -0.1871 0.5115 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7491 -92.1697 -125.9696 1.2635 -6.0764 0.3747

JOB |

Energies

Energy Value Units
SCF Done: -973.025366196 Eh
Zero-point correction 0.273344 Eh
Thermal correction to Energy 0.293214 Eh
Thermal correction to Enthalpy 0.294158 Eh
Thermal correction to Gibbs Free Energy 0.219298 Eh
Sum of electronic and zero-point Energies -972.752022 Eh
Sum of electronic and thermal Energies -972.732152 Eh
Sum of electronic and thermal Enthalpies -972.731208 Eh
Sum of electronic and thermal Free Energies -972.806068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9311 -0.5541 -1.0817 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7606 -92.4903 -127.6373 -3.0690 -4.9491 -1.0335

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